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_B 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 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 I N 2.089 122.638 120.570 -0.034 0.000 2.354 2 I HA 0.482 4.655 4.170 0.004 0.000 0.292 2 I C -0.284 175.791 176.117 -0.070 0.000 0.989 2 I CA -0.431 60.847 61.300 -0.035 0.000 1.188 2 I CB 2.002 39.992 38.000 -0.017 0.000 1.342 2 I HN 0.575 nan 8.210 nan 0.000 0.457 3 T N 5.350 119.845 114.554 -0.097 0.000 2.907 3 T HA 0.772 5.124 4.350 0.004 0.000 0.284 3 T C -0.295 174.256 174.700 -0.249 0.000 1.004 3 T CA -0.494 61.483 62.100 -0.206 0.000 1.063 3 T CB 1.570 70.288 68.868 -0.250 0.000 0.992 3 T HN 0.703 nan 8.240 nan 0.000 0.483 4 A N 2.213 124.801 122.820 -0.386 0.000 2.572 4 A HA 0.820 5.142 4.320 0.004 0.000 0.295 4 A C -1.749 175.535 177.584 -0.501 0.000 1.072 4 A CA -0.807 51.051 52.037 -0.298 0.000 0.691 4 A CB 1.142 20.075 19.000 -0.112 0.000 1.291 4 A HN 0.710 nan 8.150 nan 0.000 0.404 5 F N 1.062 121.011 119.950 -0.002 0.000 2.460 5 F HA 0.532 5.061 4.527 0.003 0.000 0.341 5 F C -0.075 175.701 175.800 -0.040 0.000 1.130 5 F CA -0.797 57.196 58.000 -0.011 0.000 0.962 5 F CB 2.234 41.227 39.000 -0.011 0.000 1.171 5 F HN 0.251 nan 8.300 nan 0.000 0.436 6 V N 5.191 125.153 119.914 0.081 0.000 2.350 6 V HA 0.336 4.458 4.120 0.004 0.000 0.276 6 V C -0.295 175.775 176.094 -0.040 0.000 1.028 6 V CA -0.717 61.585 62.300 0.003 0.000 0.860 6 V CB 1.191 33.009 31.823 -0.009 0.000 0.990 6 V HN 0.404 nan 8.190 nan 0.000 0.453 7 L N 6.675 127.786 121.223 -0.187 0.000 2.276 7 L HA 0.571 4.913 4.340 0.004 0.000 0.286 7 L C -0.232 176.463 176.870 -0.293 0.000 1.061 7 L CA -0.163 54.446 54.840 -0.386 0.000 0.807 7 L CB 0.798 42.248 42.059 -1.015 0.000 1.177 7 L HN 0.498 nan 8.230 nan 0.000 0.429 8 I N 3.581 124.142 120.570 -0.015 0.000 2.418 8 I HA 0.415 4.587 4.170 0.004 0.000 0.287 8 I C 0.311 176.592 176.117 0.274 0.000 1.008 8 I CA -0.502 60.868 61.300 0.117 0.000 1.104 8 I CB 1.844 39.885 38.000 0.069 0.000 1.264 8 I HN 0.496 nan 8.210 nan 0.000 0.438 9 R N 8.088 128.776 120.500 0.313 0.000 2.233 9 R HA 0.475 4.817 4.340 0.004 0.000 0.334 9 R C -2.607 173.755 176.300 0.104 0.000 1.037 9 R CA -1.415 54.802 56.100 0.195 0.000 0.920 9 R CB 0.876 31.241 30.300 0.108 0.000 1.137 9 R HN 0.296 nan 8.270 nan 0.000 0.492 10 P HA 0.214 nan 4.420 nan 0.000 0.301 10 P C -1.167 176.153 177.300 0.034 0.000 1.309 10 P CA -0.758 62.373 63.100 0.052 0.000 0.782 10 P CB 0.842 32.570 31.700 0.047 0.000 1.282 11 R N -0.542 119.974 120.500 0.026 0.000 2.390 11 R HA 0.291 4.633 4.340 0.004 0.000 0.291 11 R C 1.816 178.126 176.300 0.017 0.000 1.070 11 R CA 0.195 56.306 56.100 0.018 0.000 1.014 11 R CB 0.097 30.406 30.300 0.015 0.000 1.007 11 R HN 0.649 nan 8.270 nan 0.000 0.466 12 G N 3.457 112.265 108.800 0.013 0.000 2.624 12 G HA2 -0.400 3.562 3.960 0.004 0.000 0.221 12 G HA3 -0.400 3.562 3.960 0.004 0.000 0.221 12 G C 0.957 175.865 174.900 0.014 0.000 1.169 12 G CA 1.308 46.416 45.100 0.013 0.000 0.771 12 G HN 0.810 nan 8.290 nan 0.000 0.598 13 N N -0.127 118.580 118.700 0.012 0.000 2.521 13 N HA 0.033 4.775 4.740 0.004 0.000 0.188 13 N C 1.638 177.155 175.510 0.012 0.000 1.146 13 N CA 0.215 53.272 53.050 0.011 0.000 0.893 13 N CB -0.080 38.413 38.487 0.009 0.000 0.975 13 N HN 0.195 nan 8.380 nan 0.000 0.451 14 R N -0.039 120.470 120.500 0.015 0.000 2.290 14 R HA 0.238 4.580 4.340 0.004 0.000 0.197 14 R C 1.550 177.861 176.300 0.019 0.000 0.913 14 R CA -0.014 56.095 56.100 0.016 0.000 1.040 14 R CB -0.418 29.892 30.300 0.017 0.000 0.992 14 R HN 0.129 nan 8.270 nan 0.000 0.500 15 V N 1.605 121.532 119.914 0.022 0.000 2.231 15 V HA -0.343 3.780 4.120 0.004 0.000 0.250 15 V C 2.628 178.736 176.094 0.022 0.000 1.058 15 V CA 2.324 64.641 62.300 0.028 0.000 1.022 15 V CB -0.548 31.294 31.823 0.031 0.000 0.640 15 V HN 0.350 nan 8.190 nan 0.000 0.445 16 Q N -0.433 119.378 119.800 0.018 0.000 2.096 16 Q HA -0.217 4.126 4.340 0.004 0.000 0.204 16 Q C 2.203 178.208 176.000 0.008 0.000 0.982 16 Q CA 2.069 57.880 55.803 0.013 0.000 0.850 16 Q CB -0.275 28.470 28.738 0.011 0.000 0.901 16 Q HN 0.655 nan 8.270 nan 0.000 0.422 17 A N 0.574 123.399 122.820 0.008 0.000 1.873 17 A HA -0.106 4.216 4.320 0.004 0.000 0.215 17 A C 2.036 179.623 177.584 0.004 0.000 1.186 17 A CA 1.026 53.066 52.037 0.005 0.000 0.616 17 A CB -0.647 18.357 19.000 0.006 0.000 0.823 17 A HN 0.444 nan 8.150 nan 0.000 0.442 18 L N -0.593 120.635 121.223 0.009 0.000 2.131 18 L HA -0.112 4.230 4.340 0.004 0.000 0.210 18 L C 2.757 179.631 176.870 0.005 0.000 1.092 18 L CA 0.933 55.779 54.840 0.010 0.000 0.759 18 L CB -0.660 41.410 42.059 0.019 0.000 0.903 18 L HN 0.507 nan 8.230 nan 0.000 0.435 19 G N -0.395 108.408 108.800 0.005 0.000 2.402 19 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 19 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 19 G C 1.426 176.313 174.900 -0.022 0.000 1.162 19 G CA 0.436 45.532 45.100 -0.006 0.000 0.777 19 G HN 0.374 nan 8.290 nan 0.000 0.539 20 E N 0.488 120.678 120.200 -0.016 0.000 2.077 20 E HA -0.003 4.349 4.350 0.004 0.000 0.193 20 E C 2.922 179.511 176.600 -0.020 0.000 0.989 20 E CA 0.813 57.201 56.400 -0.020 0.000 0.800 20 E CB -0.178 29.514 29.700 -0.013 0.000 0.746 20 E HN 0.388 nan 8.360 nan 0.000 0.452 21 A N 1.400 124.213 122.820 -0.013 0.000 1.902 21 A HA -0.179 4.143 4.320 0.004 0.000 0.217 21 A C 2.176 179.751 177.584 -0.015 0.000 1.181 21 A CA 1.143 53.173 52.037 -0.011 0.000 0.623 21 A CB -0.580 18.417 19.000 -0.005 0.000 0.818 21 A HN 0.156 nan 8.150 nan 0.000 0.443 22 I N -0.212 120.348 120.570 -0.016 0.000 2.394 22 I HA -0.223 3.949 4.170 0.004 0.000 0.251 22 I C 2.816 178.913 176.117 -0.033 0.000 1.136 22 I CA 1.232 62.520 61.300 -0.020 0.000 1.425 22 I CB -1.001 36.990 38.000 -0.015 0.000 1.079 22 I HN 0.363 nan 8.210 nan 0.000 0.425 23 A N 0.696 123.491 122.820 -0.043 0.000 2.070 23 A HA -0.151 4.171 4.320 0.004 0.000 0.220 23 A C 1.964 179.522 177.584 -0.043 0.000 1.159 23 A CA 1.327 53.330 52.037 -0.056 0.000 0.656 23 A CB -0.299 18.661 19.000 -0.067 0.000 0.800 23 A HN 0.336 nan 8.150 nan 0.000 0.453 24 E N -0.357 119.824 120.200 -0.031 0.000 2.474 24 E HA 0.154 4.506 4.350 0.004 0.000 0.194 24 E C 0.060 176.646 176.600 -0.023 0.000 1.041 24 E CA -0.049 56.336 56.400 -0.025 0.000 0.874 24 E CB -0.226 29.462 29.700 -0.019 0.000 0.914 24 E HN 0.607 nan 8.360 nan 0.000 0.498 25 L N 2.556 123.764 121.223 -0.024 0.000 2.418 25 L HA 0.067 4.409 4.340 0.004 0.000 0.274 25 L C -1.254 175.601 176.870 -0.025 0.000 1.135 25 L CA -1.276 53.550 54.840 -0.022 0.000 0.870 25 L CB 0.307 42.354 42.059 -0.021 0.000 1.154 25 L HN -0.162 nan 8.230 nan 0.000 0.462 26 P HA -0.204 nan 4.420 nan 0.000 0.216 26 P C 0.997 178.281 177.300 -0.026 0.000 1.153 26 P CA 1.264 64.350 63.100 -0.022 0.000 0.858 26 P CB 0.227 31.916 31.700 -0.018 0.000 0.789 27 Q N -1.349 118.435 119.800 -0.028 0.000 2.451 27 Q HA 0.039 4.381 4.340 0.004 0.000 0.206 27 Q C 0.160 176.135 176.000 -0.042 0.000 0.947 27 Q CA 0.313 56.095 55.803 -0.034 0.000 0.937 27 Q CB -0.232 28.486 28.738 -0.033 0.000 1.025 27 Q HN 0.081 nan 8.270 nan 0.000 0.511 28 V N 1.499 121.389 119.914 -0.040 0.000 2.370 28 V HA 0.150 4.272 4.120 0.004 0.000 0.257 28 V C 0.995 177.059 176.094 -0.049 0.000 1.064 28 V CA 0.188 62.460 62.300 -0.046 0.000 0.975 28 V CB 0.253 32.049 31.823 -0.044 0.000 1.067 28 V HN 0.287 nan 8.190 nan 0.000 0.485 29 A N 4.751 127.542 122.820 -0.048 0.000 1.873 29 A HA 0.022 4.345 4.320 0.004 0.000 0.215 29 A C 0.842 178.399 177.584 -0.044 0.000 1.186 29 A CA 1.008 53.022 52.037 -0.038 0.000 0.616 29 A CB 0.060 19.041 19.000 -0.032 0.000 0.823 29 A HN 0.753 nan 8.150 nan 0.000 0.442 30 E N -2.148 118.022 120.200 -0.050 0.000 2.343 30 E HA 0.520 4.872 4.350 0.004 0.000 0.278 30 E C -1.846 174.649 176.600 -0.175 0.000 0.910 30 E CA -0.484 55.840 56.400 -0.127 0.000 0.757 30 E CB 2.577 32.316 29.700 0.064 0.000 1.218 30 E HN 0.170 nan 8.360 nan 0.000 0.435 31 V N 3.147 122.811 119.914 -0.416 0.000 2.808 31 V HA 0.640 4.763 4.120 0.004 0.000 0.308 31 V C -2.116 173.675 176.094 -0.504 0.000 1.099 31 V CA -0.365 61.768 62.300 -0.278 0.000 0.920 31 V CB 1.284 33.035 31.823 -0.121 0.000 1.014 31 V HN 0.681 nan 8.190 nan 0.000 0.425 32 Y N 2.524 122.843 120.300 0.032 0.000 2.534 32 Y HA 0.556 5.108 4.550 0.003 0.000 0.345 32 Y C 0.354 176.275 175.900 0.035 0.000 1.031 32 Y CA -0.612 57.508 58.100 0.032 0.000 1.022 32 Y CB 2.446 40.927 38.460 0.036 0.000 1.292 32 Y HN 0.572 nan 8.280 nan 0.000 0.459 33 S N 2.059 117.876 115.700 0.196 0.000 2.505 33 S HA 0.599 5.071 4.470 0.004 0.000 0.276 33 S C -0.579 174.104 174.600 0.138 0.000 1.274 33 S CA -0.573 57.709 58.200 0.138 0.000 1.053 33 S CB -0.156 63.102 63.200 0.096 0.000 0.919 33 S HN 0.508 nan 8.310 nan 0.000 0.490 34 V N 2.213 122.192 119.914 0.108 0.000 3.074 34 V HA 0.831 4.954 4.120 0.004 0.000 0.314 34 V C 0.276 176.405 176.094 0.059 0.000 1.117 34 V CA -1.056 61.290 62.300 0.076 0.000 1.014 34 V CB 1.250 33.120 31.823 0.077 0.000 1.057 34 V HN 0.804 nan 8.190 nan 0.000 0.438 35 T N -0.564 114.011 114.554 0.036 0.000 2.849 35 T HA 0.780 5.133 4.350 0.004 0.000 0.284 35 T C 0.613 175.334 174.700 0.036 0.000 1.004 35 T CA 0.470 62.587 62.100 0.028 0.000 1.021 35 T CB 0.819 69.694 68.868 0.012 0.000 1.013 35 T HN 2.807 nan 8.240 nan 0.000 0.527 36 G N 1.627 110.443 108.800 0.027 0.000 2.526 36 G HA2 -0.014 3.949 3.960 0.004 0.000 0.250 36 G HA3 -0.014 3.949 3.960 0.004 0.000 0.250 36 G C -2.001 172.910 174.900 0.019 0.000 1.289 36 G CA -0.322 44.796 45.100 0.029 0.000 0.947 36 G HN 0.760 nan 8.290 nan 0.000 0.517 37 P HA 0.192 nan 4.420 nan 0.000 0.241 37 P C -0.200 176.963 177.300 -0.227 0.000 1.191 37 P CA 0.980 64.013 63.100 -0.111 0.000 0.771 37 P CB 0.126 31.742 31.700 -0.141 0.000 0.929 38 Y N -0.276 120.034 120.300 0.017 0.000 2.446 38 Y HA 0.248 4.800 4.550 0.003 0.000 0.345 38 Y C 1.425 177.343 175.900 0.029 0.000 0.984 38 Y CA -0.570 57.545 58.100 0.024 0.000 1.058 38 Y CB 1.686 40.164 38.460 0.030 0.000 1.220 38 Y HN -0.261 nan 8.280 nan 0.000 0.455 39 D N 1.851 122.374 120.400 0.205 0.000 2.301 39 D HA 0.148 4.791 4.640 0.004 0.000 0.206 39 D C -0.299 176.076 176.300 0.124 0.000 0.979 39 D CA 1.005 55.080 54.000 0.124 0.000 0.874 39 D CB 0.795 41.649 40.800 0.089 0.000 0.968 39 D HN 0.311 nan 8.370 nan 0.000 0.510 40 L N 0.553 121.859 121.223 0.139 0.000 2.388 40 L HA 0.452 4.795 4.340 0.004 0.000 0.264 40 L C -0.846 176.091 176.870 0.112 0.000 0.998 40 L CA -0.851 54.060 54.840 0.117 0.000 0.817 40 L CB 3.170 45.281 42.059 0.085 0.000 1.338 40 L HN -0.365 nan 8.230 nan 0.000 0.414 41 V N 1.069 121.062 119.914 0.132 0.000 2.656 41 V HA 0.795 4.917 4.120 0.004 0.000 0.307 41 V C -0.347 175.830 176.094 0.139 0.000 1.051 41 V CA -0.594 61.784 62.300 0.130 0.000 0.893 41 V CB 1.857 33.781 31.823 0.168 0.000 0.999 41 V HN 0.820 nan 8.190 nan 0.000 0.426 42 A N 4.318 127.196 122.820 0.096 0.000 2.303 42 A HA 0.836 5.158 4.320 0.004 0.000 0.320 42 A C -1.080 176.540 177.584 0.061 0.000 1.192 42 A CA -0.510 51.562 52.037 0.058 0.000 0.821 42 A CB 1.147 20.153 19.000 0.010 0.000 1.188 42 A HN 0.832 nan 8.150 nan 0.000 0.492 43 L N 3.974 125.227 121.223 0.051 0.000 2.257 43 L HA 0.647 4.989 4.340 0.004 0.000 0.290 43 L C -0.928 175.885 176.870 -0.096 0.000 1.044 43 L CA -0.020 54.798 54.840 -0.037 0.000 0.810 43 L CB 1.217 43.306 42.059 0.050 0.000 1.193 43 L HN 0.386 nan 8.230 nan 0.000 0.425 44 V N 5.892 125.705 119.914 -0.168 0.000 2.487 44 V HA 0.639 4.762 4.120 0.004 0.000 0.298 44 V C -0.387 175.621 176.094 -0.144 0.000 1.028 44 V CA -0.801 61.425 62.300 -0.124 0.000 0.860 44 V CB 1.772 33.538 31.823 -0.095 0.000 0.991 44 V HN 0.625 nan 8.190 nan 0.000 0.427 45 R N 5.468 125.909 120.500 -0.098 0.000 2.338 45 R HA 0.679 5.022 4.340 0.004 0.000 0.317 45 R C -1.113 175.151 176.300 -0.060 0.000 0.968 45 R CA -0.463 55.587 56.100 -0.083 0.000 0.849 45 R CB 1.491 31.752 30.300 -0.065 0.000 1.128 45 R HN 0.566 nan 8.270 nan 0.000 0.448 46 L N 2.803 123.993 121.223 -0.054 0.000 2.334 46 L HA 0.412 4.755 4.340 0.004 0.000 0.273 46 L C 1.603 178.455 176.870 -0.030 0.000 1.013 46 L CA -0.715 54.102 54.840 -0.038 0.000 0.816 46 L CB 2.008 44.046 42.059 -0.035 0.000 1.278 46 L HN 0.593 nan 8.230 nan 0.000 0.431 47 K N -0.131 120.255 120.400 -0.023 0.000 2.116 47 K HA 0.075 4.397 4.320 0.004 0.000 0.203 47 K C -0.052 176.539 176.600 -0.014 0.000 1.052 47 K CA 0.737 57.013 56.287 -0.018 0.000 0.952 47 K CB 0.259 32.749 32.500 -0.015 0.000 0.729 47 K HN 0.615 nan 8.250 nan 0.000 0.446 48 D N -1.074 119.318 120.400 -0.014 0.000 2.570 48 D HA 0.103 4.746 4.640 0.004 0.000 0.244 48 D C 0.671 176.966 176.300 -0.010 0.000 1.178 48 D CA -0.551 53.443 54.000 -0.010 0.000 0.881 48 D CB 2.317 43.112 40.800 -0.008 0.000 1.453 48 D HN -0.114 nan 8.370 nan 0.000 0.447 49 V N 0.028 119.938 119.914 -0.006 0.000 2.759 49 V HA -0.029 4.094 4.120 0.004 0.000 0.256 49 V C 1.791 177.881 176.094 -0.006 0.000 1.080 49 V CA 1.874 64.172 62.300 -0.004 0.000 1.101 49 V CB -0.999 30.825 31.823 0.001 0.000 0.698 49 V HN 0.687 nan 8.190 nan 0.000 0.477 50 E N 1.690 121.886 120.200 -0.006 0.000 2.204 50 E HA -0.247 4.105 4.350 0.004 0.000 0.195 50 E C 1.892 178.487 176.600 -0.008 0.000 0.990 50 E CA 1.832 58.229 56.400 -0.006 0.000 0.821 50 E CB -0.746 28.951 29.700 -0.006 0.000 0.750 50 E HN 0.709 nan 8.360 nan 0.000 0.477 51 E N 0.207 120.401 120.200 -0.010 0.000 2.463 51 E HA -0.112 4.241 4.350 0.004 0.000 0.201 51 E C 1.687 178.279 176.600 -0.013 0.000 1.045 51 E CA 0.628 57.020 56.400 -0.013 0.000 0.872 51 E CB -0.154 29.536 29.700 -0.016 0.000 0.797 51 E HN 0.446 nan 8.360 nan 0.000 0.538 52 L N 0.355 121.571 121.223 -0.011 0.000 2.362 52 L HA -0.152 4.190 4.340 0.004 0.000 0.219 52 L C 2.089 178.956 176.870 -0.006 0.000 1.134 52 L CA 0.798 55.632 54.840 -0.010 0.000 0.807 52 L CB -0.199 41.857 42.059 -0.006 0.000 0.927 52 L HN 0.065 nan 8.230 nan 0.000 0.447 53 D N 0.325 120.722 120.400 -0.005 0.000 2.117 53 D HA -0.198 4.444 4.640 0.004 0.000 0.198 53 D C 1.553 177.850 176.300 -0.005 0.000 0.982 53 D CA 1.519 55.517 54.000 -0.004 0.000 0.828 53 D CB 0.209 41.007 40.800 -0.004 0.000 0.967 53 D HN 0.305 nan 8.370 nan 0.000 0.464 54 D N -0.975 119.421 120.400 -0.007 0.000 2.137 54 D HA -0.068 4.574 4.640 0.004 0.000 0.202 54 D C 2.184 178.479 176.300 -0.009 0.000 0.970 54 D CA 0.865 54.861 54.000 -0.008 0.000 0.837 54 D CB 0.165 40.959 40.800 -0.010 0.000 0.981 54 D HN 0.125 nan 8.370 nan 0.000 0.475 55 V N 0.095 120.002 119.914 -0.011 0.000 2.346 55 V HA -0.104 4.018 4.120 0.004 0.000 0.244 55 V C 2.102 178.191 176.094 -0.009 0.000 1.037 55 V CA 0.926 63.218 62.300 -0.013 0.000 1.029 55 V CB -0.294 31.517 31.823 -0.020 0.000 0.663 55 V HN 0.085 nan 8.190 nan 0.000 0.454 56 V N -0.491 119.419 119.914 -0.007 0.000 2.398 56 V HA -0.113 4.010 4.120 0.004 0.000 0.236 56 V C 2.554 178.649 176.094 0.002 0.000 1.054 56 V CA 2.043 64.341 62.300 -0.002 0.000 1.060 56 V CB -0.939 30.883 31.823 -0.002 0.000 0.707 56 V HN 0.484 nan 8.190 nan 0.000 0.480 57 T N 0.292 114.847 114.554 0.002 0.000 2.653 57 T HA -0.288 4.064 4.350 0.004 0.000 0.268 57 T C 1.823 176.525 174.700 0.003 0.000 1.035 57 T CA 2.209 64.311 62.100 0.004 0.000 1.154 57 T CB -0.220 68.650 68.868 0.003 0.000 0.862 57 T HN 0.549 nan 8.240 nan 0.000 0.441 58 Q N -0.375 119.425 119.800 0.001 0.000 2.388 58 Q HA 0.227 4.569 4.340 0.004 0.000 0.204 58 Q C 2.885 178.885 176.000 -0.000 0.000 0.946 58 Q CA 0.621 56.424 55.803 0.000 0.000 0.880 58 Q CB -0.382 28.355 28.738 -0.002 0.000 0.997 58 Q HN 0.508 nan 8.270 nan 0.000 0.552 59 G N 1.172 109.970 108.800 -0.003 0.000 2.440 59 G HA2 -0.212 3.751 3.960 0.004 0.000 0.218 59 G HA3 -0.212 3.751 3.960 0.004 0.000 0.218 59 G C 1.354 176.253 174.900 -0.001 0.000 1.154 59 G CA 0.961 46.058 45.100 -0.004 0.000 0.767 59 G HN 0.184 nan 8.290 nan 0.000 0.552 60 I N -0.644 119.927 120.570 0.001 0.000 3.194 60 I HA 0.200 4.373 4.170 0.004 0.000 0.271 60 I C 2.284 178.408 176.117 0.011 0.000 1.150 60 I CA 0.020 61.323 61.300 0.006 0.000 1.440 60 I CB 0.033 38.037 38.000 0.006 0.000 1.276 60 I HN -0.004 nan 8.210 nan 0.000 0.457 61 L N 0.861 122.090 121.223 0.011 0.000 2.362 61 L HA -0.104 4.238 4.340 0.004 0.000 0.219 61 L C 2.485 179.363 176.870 0.013 0.000 1.134 61 L CA 1.225 56.074 54.840 0.015 0.000 0.807 61 L CB -0.531 41.537 42.059 0.015 0.000 0.927 61 L HN 0.368 nan 8.230 nan 0.000 0.447 62 S N -0.755 114.950 115.700 0.009 0.000 2.501 62 S HA 0.068 4.540 4.470 0.004 0.000 0.220 62 S C 0.857 175.461 174.600 0.008 0.000 0.997 62 S CA -0.264 57.940 58.200 0.007 0.000 0.919 62 S CB -0.249 62.954 63.200 0.004 0.000 0.778 62 S HN 0.219 nan 8.310 nan 0.000 0.523 63 L N 2.538 123.766 121.223 0.009 0.000 2.426 63 L HA 0.317 4.659 4.340 0.004 0.000 0.271 63 L C 0.378 177.255 176.870 0.011 0.000 1.169 63 L CA -0.443 54.403 54.840 0.009 0.000 0.836 63 L CB 0.480 42.544 42.059 0.009 0.000 1.112 63 L HN 0.365 nan 8.230 nan 0.000 0.465 64 E N 1.963 122.169 120.200 0.010 0.000 2.259 64 E HA 0.459 4.812 4.350 0.004 0.000 0.281 64 E C 0.563 177.171 176.600 0.013 0.000 1.027 64 E CA 0.057 56.463 56.400 0.011 0.000 0.838 64 E CB 1.345 31.050 29.700 0.009 0.000 1.066 64 E HN 0.698 nan 8.360 nan 0.000 0.401 65 G N 2.209 111.018 108.800 0.015 0.000 2.134 65 G HA2 -0.193 3.769 3.960 0.004 0.000 0.209 65 G HA3 -0.193 3.769 3.960 0.004 0.000 0.209 65 G C -0.158 174.757 174.900 0.024 0.000 0.993 65 G CA -0.103 45.008 45.100 0.018 0.000 0.669 65 G HN 1.373 nan 8.290 nan 0.000 0.519 66 V N -1.819 118.111 119.914 0.027 0.000 2.370 66 V HA 0.813 4.935 4.120 0.004 0.000 0.283 66 V C 0.821 176.939 176.094 0.040 0.000 1.023 66 V CA 0.204 62.527 62.300 0.038 0.000 0.857 66 V CB 1.527 33.374 31.823 0.039 0.000 0.985 66 V HN 0.303 nan 8.190 nan 0.000 0.443 67 E N 4.209 124.439 120.200 0.049 0.000 2.162 67 E HA 0.304 4.656 4.350 0.004 0.000 0.193 67 E C 0.258 176.893 176.600 0.058 0.000 0.953 67 E CA 0.057 56.483 56.400 0.043 0.000 0.849 67 E CB 0.482 30.201 29.700 0.032 0.000 0.810 67 E HN 0.596 nan 8.360 nan 0.000 0.470 68 R N 0.085 120.641 120.500 0.094 0.000 2.707 68 R HA 0.456 4.798 4.340 0.004 0.000 0.272 68 R C -1.148 175.264 176.300 0.187 0.000 1.011 68 R CA -0.289 55.893 56.100 0.136 0.000 0.893 68 R CB 2.224 32.619 30.300 0.159 0.000 1.233 68 R HN -0.068 nan 8.270 nan 0.000 0.464 69 T N 0.997 115.639 114.554 0.147 0.000 2.909 69 T HA 0.417 4.769 4.350 0.004 0.000 0.299 69 T C -1.497 173.221 174.700 0.029 0.000 1.073 69 T CA -0.519 61.625 62.100 0.073 0.000 0.999 69 T CB 1.990 70.881 68.868 0.038 0.000 1.098 69 T HN 0.460 nan 8.240 nan 0.000 0.477 70 E N 1.426 121.556 120.200 -0.115 0.000 2.278 70 E HA 0.418 4.770 4.350 0.004 0.000 0.272 70 E C -1.362 175.179 176.600 -0.099 0.000 0.890 70 E CA -0.519 55.822 56.400 -0.100 0.000 0.770 70 E CB 1.661 31.290 29.700 -0.118 0.000 1.212 70 E HN 0.489 nan 8.360 nan 0.000 0.415 71 T N 3.957 118.497 114.554 -0.023 0.000 2.758 71 T HA 0.351 4.703 4.350 0.004 0.000 0.285 71 T C -0.653 174.078 174.700 0.051 0.000 0.981 71 T CA -0.587 61.519 62.100 0.010 0.000 0.965 71 T CB 0.336 69.212 68.868 0.014 0.000 0.927 71 T HN 0.178 nan 8.240 nan 0.000 0.448 72 L N 4.524 125.809 121.223 0.103 0.000 2.272 72 L HA 0.422 4.764 4.340 0.004 0.000 0.284 72 L C -0.310 176.688 176.870 0.213 0.000 1.045 72 L CA -0.668 54.269 54.840 0.163 0.000 0.842 72 L CB 0.516 42.685 42.059 0.184 0.000 1.224 72 L HN 0.491 nan 8.230 nan 0.000 0.430 73 L N 3.745 125.071 121.223 0.172 0.000 2.278 73 L HA 0.588 4.930 4.340 0.004 0.000 0.287 73 L C 0.588 177.599 176.870 0.236 0.000 1.072 73 L CA -0.143 54.792 54.840 0.159 0.000 0.819 73 L CB 0.858 42.992 42.059 0.125 0.000 1.176 73 L HN 0.693 nan 8.230 nan 0.000 0.435 74 A N 5.448 128.367 122.820 0.165 0.000 2.451 74 A HA 0.290 4.613 4.320 0.004 0.000 0.266 74 A C 0.389 178.051 177.584 0.130 0.000 1.119 74 A CA 0.050 52.155 52.037 0.114 0.000 0.786 74 A CB -0.547 18.495 19.000 0.070 0.000 1.061 74 A HN 0.855 nan 8.150 nan 0.000 0.503 75 F N 1.047 121.019 119.950 0.037 0.000 2.720 75 F HA 0.459 4.988 4.527 0.003 0.000 0.301 75 F C 0.629 176.412 175.800 -0.028 0.000 1.103 75 F CA -0.450 57.553 58.000 0.005 0.000 1.291 75 F CB 0.310 39.316 39.000 0.010 0.000 1.086 75 F HN 0.482 nan 8.300 nan 0.000 0.592 76 R N 1.456 121.720 120.500 -0.393 0.000 2.564 76 R HA 0.714 5.056 4.340 0.004 0.000 0.284 76 R C -1.327 174.730 176.300 -0.406 0.000 1.031 76 R CA -0.707 55.180 56.100 -0.355 0.000 0.904 76 R CB 1.773 31.822 30.300 -0.418 0.000 1.199 76 R HN 0.168 nan 8.270 nan 0.000 0.443 77 A N 3.421 126.042 122.820 -0.333 0.000 2.316 77 A HA 0.447 4.769 4.320 0.004 0.000 0.284 77 A C -1.369 175.943 177.584 -0.452 0.000 1.115 77 A CA -0.238 51.644 52.037 -0.258 0.000 0.812 77 A CB 0.324 19.252 19.000 -0.120 0.000 1.064 77 A HN 0.707 nan 8.150 nan 0.000 0.489 78 Y N 2.834 123.117 120.300 -0.028 0.000 2.805 78 Y HA 0.365 4.917 4.550 0.004 0.000 0.339 78 Y C -1.541 174.352 175.900 -0.012 0.000 1.012 78 Y CA -1.706 56.380 58.100 -0.023 0.000 1.262 78 Y CB 0.480 38.922 38.460 -0.030 0.000 1.100 78 Y HN 0.615 nan 8.280 nan 0.000 0.559 79 P HA 0.637 nan 4.420 nan 0.000 0.276 79 P C -0.267 177.067 177.300 0.056 0.000 1.244 79 P CA -0.388 62.744 63.100 0.053 0.000 0.801 79 P CB 1.580 33.292 31.700 0.020 0.000 1.006 80 R N 0.000 120.524 120.500 0.040 0.000 2.786 80 R HA 0.000 4.342 4.340 0.004 0.000 0.208 80 R CA 0.000 56.117 56.100 0.028 0.000 0.921 80 R CB 0.000 30.317 30.300 0.029 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535