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 2c3w_1_C DATA FIRST_RESID 8 DATA SEQUENCE DATDITIYYK TGWTHPHIHY SLNQGAWTTL PGVPLTKSEY EGYVKVTIEA DATA SEQUENCE EEGSQLRAAF NNGSGQWDNN QGRDYDFSSG VHTLADGRIL SGTPK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.307 176.300 0.011 0.000 2.045 8 D CA 0.000 54.006 54.000 0.010 0.000 0.868 8 D CB 0.000 40.808 40.800 0.014 0.000 0.688 9 A N 0.055 122.883 122.820 0.014 0.000 2.520 9 A HA 0.411 4.725 4.320 -0.009 0.000 0.235 9 A C 1.076 178.671 177.584 0.018 0.000 1.065 9 A CA 1.333 53.379 52.037 0.016 0.000 0.764 9 A CB 0.111 19.125 19.000 0.022 0.000 1.002 9 A HN 0.635 nan 8.150 nan 0.000 0.502 10 T N -0.860 113.702 114.554 0.014 0.000 3.397 10 T HA 0.182 4.526 4.350 -0.009 0.000 0.233 10 T C 0.258 174.963 174.700 0.008 0.000 0.969 10 T CA 0.373 62.479 62.100 0.010 0.000 1.316 10 T CB -0.573 68.298 68.868 0.005 0.000 1.175 10 T HN 0.514 nan 8.240 nan 0.000 0.381 11 D N 1.454 121.854 120.400 0.000 0.000 2.378 11 D HA 0.317 4.952 4.640 -0.009 0.000 0.238 11 D C -0.271 176.025 176.300 -0.006 0.000 1.180 11 D CA -0.029 53.964 54.000 -0.013 0.000 0.895 11 D CB 0.634 41.421 40.800 -0.021 0.000 1.192 11 D HN 0.435 nan 8.370 nan 0.000 0.438 12 I N 1.435 121.986 120.570 -0.033 0.000 2.306 12 I HA 0.096 4.260 4.170 -0.009 0.000 0.288 12 I C 0.260 176.333 176.117 -0.073 0.000 1.036 12 I CA -0.141 61.145 61.300 -0.023 0.000 1.221 12 I CB 0.826 38.792 38.000 -0.057 0.000 1.385 12 I HN -0.057 nan 8.210 nan 0.000 0.472 13 T N 7.474 122.012 114.554 -0.027 0.000 2.794 13 T HA 0.641 4.985 4.350 -0.009 0.000 0.280 13 T C -0.153 174.513 174.700 -0.058 0.000 0.987 13 T CA -0.278 61.778 62.100 -0.073 0.000 0.993 13 T CB 1.163 70.011 68.868 -0.034 0.000 0.939 13 T HN 0.271 nan 8.240 nan 0.000 0.449 14 I N 3.228 123.692 120.570 -0.176 0.000 2.499 14 I HA 0.378 4.543 4.170 -0.009 0.000 0.288 14 I C -1.078 174.953 176.117 -0.143 0.000 1.048 14 I CA -0.979 60.225 61.300 -0.159 0.000 1.062 14 I CB 1.660 39.411 38.000 -0.415 0.000 1.238 14 I HN 0.586 nan 8.210 nan 0.000 0.426 15 Y N 5.299 125.640 120.300 0.068 0.000 2.334 15 Y HA 0.430 4.975 4.550 -0.009 0.000 0.328 15 Y C -0.600 175.447 175.900 0.246 0.000 1.130 15 Y CA -0.316 57.874 58.100 0.151 0.000 1.163 15 Y CB 1.350 39.856 38.460 0.075 0.000 1.207 15 Y HN 0.406 nan 8.280 nan 0.000 0.471 16 Y N 3.713 124.153 120.300 0.233 0.000 2.346 16 Y HA 0.323 4.868 4.550 -0.009 0.000 0.332 16 Y C -0.814 175.036 175.900 -0.083 0.000 0.985 16 Y CA -1.959 56.123 58.100 -0.029 0.000 1.112 16 Y CB 1.210 39.510 38.460 -0.266 0.000 1.170 16 Y HN 0.536 nan 8.280 nan 0.000 0.447 17 K N 4.843 124.816 120.400 -0.712 0.000 2.316 17 K HA 0.477 4.792 4.320 -0.009 0.000 0.289 17 K C -1.069 174.821 176.600 -1.182 0.000 1.070 17 K CA 0.211 55.837 56.287 -1.102 0.000 0.928 17 K CB 0.482 32.391 32.500 -0.985 0.000 1.039 17 K HN 0.832 nan 8.250 nan 0.000 0.480 18 T N 1.627 115.658 114.554 -0.872 0.000 2.957 18 T HA 0.385 4.729 4.350 -0.009 0.000 0.336 18 T C 0.349 174.803 174.700 -0.411 0.000 1.462 18 T CA -0.339 61.311 62.100 -0.750 0.000 1.073 18 T CB 1.348 69.744 68.868 -0.787 0.000 1.319 18 T HN 0.581 nan 8.240 nan 0.000 0.485 19 G N 1.168 109.753 108.800 -0.358 0.000 2.986 19 G HA2 0.168 4.123 3.960 -0.009 0.000 0.213 19 G HA3 0.168 4.123 3.960 -0.009 0.000 0.213 19 G C 0.295 175.207 174.900 0.021 0.000 1.156 19 G CA -0.313 44.693 45.100 -0.156 0.000 0.763 19 G HN 0.578 nan 8.290 nan 0.000 0.547 20 W N 2.295 123.568 121.300 -0.046 0.000 2.314 20 W HA 0.123 4.777 4.660 -0.011 0.000 0.339 20 W C 1.721 178.219 176.519 -0.035 0.000 1.293 20 W CA 0.452 57.796 57.345 -0.001 0.000 1.288 20 W CB -0.061 29.438 29.460 0.065 0.000 1.186 20 W HN 0.138 nan 8.180 nan 0.000 0.566 21 T N -1.502 113.143 114.554 0.152 0.000 3.023 21 T HA -0.088 4.257 4.350 -0.009 0.000 0.266 21 T C 0.663 175.177 174.700 -0.310 0.000 1.093 21 T CA 1.074 63.106 62.100 -0.114 0.000 1.129 21 T CB -0.121 68.609 68.868 -0.228 0.000 0.899 21 T HN 0.436 nan 8.240 nan 0.000 0.491 22 H N 2.108 121.249 119.070 0.119 0.000 2.471 22 H HA 0.355 4.905 4.556 -0.009 0.000 0.234 22 H C -2.786 172.630 175.328 0.146 0.000 1.388 22 H CA -2.122 53.986 56.048 0.098 0.000 1.198 22 H CB 0.518 30.341 29.762 0.101 0.000 1.714 22 H HN 0.403 nan 8.280 nan 0.000 0.536 23 P HA 0.094 nan 4.420 nan 0.000 0.271 23 P C -0.230 177.158 177.300 0.147 0.000 1.216 23 P CA 0.136 63.456 63.100 0.366 0.000 0.776 23 P CB 1.313 33.313 31.700 0.500 0.000 0.881 24 H N 0.589 119.757 119.070 0.164 0.000 2.747 24 H HA 0.584 5.135 4.556 -0.009 0.000 0.371 24 H C -0.477 174.919 175.328 0.114 0.000 1.161 24 H CA -0.770 55.336 56.048 0.097 0.000 1.167 24 H CB 1.845 31.588 29.762 -0.033 0.000 1.732 24 H HN 0.316 nan 8.280 nan 0.000 0.544 25 I N 2.229 122.905 120.570 0.177 0.000 2.362 25 I HA 0.233 4.398 4.170 -0.009 0.000 0.289 25 I C -1.029 175.219 176.117 0.218 0.000 0.994 25 I CA -0.658 60.630 61.300 -0.019 0.000 1.158 25 I CB 0.338 38.252 38.000 -0.142 0.000 1.315 25 I HN 0.673 nan 8.210 nan 0.000 0.451 26 H N 7.849 126.994 119.070 0.125 0.000 2.511 26 H HA 0.562 5.112 4.556 -0.010 0.000 0.328 26 H C -1.722 173.830 175.328 0.375 0.000 1.044 26 H CA -0.312 55.891 56.048 0.259 0.000 1.212 26 H CB 0.823 30.844 29.762 0.432 0.000 1.428 26 H HN 0.496 nan 8.280 nan 0.000 0.483 27 Y N 1.055 121.283 120.300 -0.120 0.000 2.638 27 Y HA 0.556 5.100 4.550 -0.010 0.000 0.335 27 Y C -1.375 174.024 175.900 -0.836 0.000 1.155 27 Y CA -1.298 56.542 58.100 -0.433 0.000 1.046 27 Y CB 0.953 39.248 38.460 -0.275 0.000 1.303 27 Y HN 0.551 nan 8.280 nan 0.000 0.460 28 S N 2.271 117.314 115.700 -1.094 0.000 2.552 28 S HA 0.593 5.058 4.470 -0.009 0.000 0.314 28 S C -1.728 172.675 174.600 -0.329 0.000 1.099 28 S CA -0.581 57.056 58.200 -0.939 0.000 1.070 28 S CB 0.723 62.989 63.200 -1.556 0.000 0.998 28 S HN 0.823 nan 8.310 nan 0.000 0.474 29 L N 5.638 126.802 121.223 -0.098 0.000 2.276 29 L HA 0.554 4.888 4.340 -0.009 0.000 0.286 29 L C 0.268 177.096 176.870 -0.071 0.000 1.061 29 L CA 0.644 55.465 54.840 -0.033 0.000 0.807 29 L CB 0.155 42.246 42.059 0.053 0.000 1.177 29 L HN 0.872 nan 8.230 nan 0.000 0.429 30 N N 4.528 123.192 118.700 -0.061 0.000 2.725 30 N HA -0.264 4.470 4.740 -0.009 0.000 0.251 30 N C -0.054 175.426 175.510 -0.051 0.000 1.031 30 N CA 1.270 54.295 53.050 -0.042 0.000 0.720 30 N CB -0.831 37.642 38.487 -0.024 0.000 0.930 30 N HN 0.888 nan 8.380 nan 0.000 0.543 31 Q N -4.259 115.493 119.800 -0.080 0.000 2.439 31 Q HA -0.234 4.101 4.340 -0.009 0.000 0.247 31 Q C 0.970 176.926 176.000 -0.073 0.000 0.899 31 Q CA 1.480 57.240 55.803 -0.072 0.000 1.201 31 Q CB -1.830 26.896 28.738 -0.021 0.000 1.608 31 Q HN 0.674 nan 8.270 nan 0.000 0.563 32 G N 0.397 109.135 108.800 -0.103 0.000 2.504 32 G HA2 0.618 4.573 3.960 -0.009 0.000 0.257 32 G HA3 0.618 4.573 3.960 -0.009 0.000 0.257 32 G C 0.005 174.839 174.900 -0.109 0.000 1.451 32 G CA -0.135 44.919 45.100 -0.076 0.000 1.059 32 G HN 0.433 nan 8.290 nan 0.000 0.550 33 A N -1.307 121.474 122.820 -0.065 0.000 2.498 33 A HA 0.397 4.712 4.320 -0.009 0.000 0.239 33 A C -0.473 177.032 177.584 -0.132 0.000 1.068 33 A CA -0.175 51.847 52.037 -0.024 0.000 0.766 33 A CB -0.154 18.851 19.000 0.009 0.000 1.003 33 A HN 0.453 nan 8.150 nan 0.000 0.497 34 W N 1.250 122.495 121.300 -0.091 0.000 2.158 34 W HA 0.345 5.000 4.660 -0.007 0.000 0.339 34 W C 1.299 177.722 176.519 -0.159 0.000 1.294 34 W CA 0.728 57.964 57.345 -0.182 0.000 1.231 34 W CB 0.432 29.795 29.460 -0.162 0.000 1.143 34 W HN 0.850 nan 8.180 nan 0.000 0.571 35 T N -0.430 114.067 114.554 -0.095 0.000 2.906 35 T HA 0.055 4.400 4.350 -0.009 0.000 0.320 35 T C 0.344 175.174 174.700 0.216 0.000 1.088 35 T CA -0.712 61.364 62.100 -0.039 0.000 1.120 35 T CB 0.194 68.938 68.868 -0.208 0.000 1.000 35 T HN 0.365 nan 8.240 nan 0.000 0.550 36 T N 3.453 118.070 114.554 0.105 0.000 2.867 36 T HA 0.184 4.529 4.350 -0.009 0.000 0.297 36 T C 0.721 175.452 174.700 0.052 0.000 0.989 36 T CA -0.381 61.767 62.100 0.080 0.000 1.159 36 T CB -0.242 68.645 68.868 0.031 0.000 0.928 36 T HN 0.417 nan 8.240 nan 0.000 0.538 37 L N 6.112 127.314 121.223 -0.034 0.000 2.506 37 L HA 0.139 4.474 4.340 -0.009 0.000 0.281 37 L C -0.569 176.225 176.870 -0.126 0.000 1.228 37 L CA -1.275 53.473 54.840 -0.154 0.000 0.850 37 L CB 0.123 42.083 42.059 -0.166 0.000 1.110 37 L HN 0.557 nan 8.230 nan 0.000 0.496 38 P HA 0.157 nan 4.420 nan 0.000 0.257 38 P C 0.514 177.730 177.300 -0.140 0.000 1.281 38 P CA 0.610 63.529 63.100 -0.301 0.000 0.826 38 P CB 0.617 31.972 31.700 -0.575 0.000 1.237 39 G N -0.564 108.255 108.800 0.031 0.000 2.472 39 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.205 39 G HA3 -0.140 3.815 3.960 -0.009 0.000 0.205 39 G C -1.276 173.780 174.900 0.259 0.000 1.270 39 G CA -0.482 44.731 45.100 0.189 0.000 0.974 39 G HN 0.043 nan 8.290 nan 0.000 0.542 40 V N 3.368 123.433 119.914 0.252 0.000 2.394 40 V HA 0.549 4.663 4.120 -0.009 0.000 0.282 40 V C -1.639 174.513 176.094 0.096 0.000 1.031 40 V CA -0.957 61.462 62.300 0.198 0.000 0.881 40 V CB 1.649 33.612 31.823 0.232 0.000 0.982 40 V HN 0.670 nan 8.190 nan 0.000 0.451 41 P HA 0.209 nan 4.420 nan 0.000 0.271 41 P C -0.705 176.522 177.300 -0.121 0.000 1.216 41 P CA -0.195 62.667 63.100 -0.395 0.000 0.776 41 P CB 0.684 32.188 31.700 -0.328 0.000 0.881 42 L N 2.406 123.587 121.223 -0.069 0.000 2.418 42 L HA 0.401 4.736 4.340 -0.009 0.000 0.265 42 L C 1.512 178.384 176.870 0.003 0.000 1.143 42 L CA 0.103 54.957 54.840 0.023 0.000 0.809 42 L CB 0.412 42.552 42.059 0.135 0.000 1.124 42 L HN 0.431 nan 8.230 nan 0.000 0.456 43 T N -1.337 113.218 114.554 0.002 0.000 2.936 43 T HA 0.334 4.679 4.350 -0.009 0.000 0.282 43 T C -0.086 174.622 174.700 0.014 0.000 1.003 43 T CA -1.077 61.022 62.100 -0.002 0.000 1.005 43 T CB 0.999 69.859 68.868 -0.015 0.000 1.097 43 T HN 0.473 nan 8.240 nan 0.000 0.532 44 K N 1.202 121.609 120.400 0.012 0.000 2.530 44 K HA 0.096 4.411 4.320 -0.009 0.000 0.280 44 K C 0.452 177.070 176.600 0.029 0.000 1.004 44 K CA -0.064 56.237 56.287 0.023 0.000 1.071 44 K CB 0.115 32.621 32.500 0.009 0.000 0.876 44 K HN 0.830 nan 8.250 nan 0.000 0.487 45 S N 2.095 117.840 115.700 0.075 0.000 2.747 45 S HA 0.138 4.603 4.470 -0.009 0.000 0.300 45 S C 0.889 175.514 174.600 0.042 0.000 1.121 45 S CA -0.575 57.688 58.200 0.105 0.000 0.995 45 S CB 1.497 64.872 63.200 0.291 0.000 1.113 45 S HN 0.741 nan 8.310 nan 0.000 0.547 46 E N -0.100 120.065 120.200 -0.059 0.000 2.516 46 E HA -0.061 4.283 4.350 -0.009 0.000 0.199 46 E C -0.915 175.379 176.600 -0.511 0.000 1.069 46 E CA 0.486 56.701 56.400 -0.310 0.000 0.876 46 E CB -0.436 29.010 29.700 -0.423 0.000 0.843 46 E HN 0.715 nan 8.360 nan 0.000 0.530 47 Y N 0.975 121.332 120.300 0.096 0.000 2.350 47 Y HA 0.369 4.913 4.550 -0.009 0.000 0.338 47 Y C 0.161 176.154 175.900 0.154 0.000 0.961 47 Y CA -1.683 56.460 58.100 0.072 0.000 1.100 47 Y CB 1.446 39.877 38.460 -0.048 0.000 1.179 47 Y HN -0.162 nan 8.280 nan 0.000 0.454 48 E N 1.429 121.774 120.200 0.241 0.000 2.414 48 E HA 0.363 4.707 4.350 -0.009 0.000 0.263 48 E C 1.127 177.854 176.600 0.212 0.000 1.000 48 E CA 1.468 57.971 56.400 0.171 0.000 0.914 48 E CB 0.341 30.101 29.700 0.101 0.000 0.948 48 E HN 0.829 nan 8.360 nan 0.000 0.444 49 G N 2.798 111.648 108.800 0.084 0.000 2.176 49 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.253 49 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.253 49 G C -0.410 174.323 174.900 -0.278 0.000 0.979 49 G CA 0.418 45.461 45.100 -0.095 0.000 0.641 49 G HN 0.431 nan 8.290 nan 0.000 0.530 50 Y N -0.236 120.080 120.300 0.026 0.000 2.446 50 Y HA 0.608 5.153 4.550 -0.009 0.000 0.345 50 Y C 0.637 176.593 175.900 0.094 0.000 0.984 50 Y CA -0.558 57.578 58.100 0.059 0.000 1.058 50 Y CB 2.179 40.752 38.460 0.189 0.000 1.220 50 Y HN 0.514 nan 8.280 nan 0.000 0.455 51 V N 0.190 120.231 119.914 0.211 0.000 3.093 51 V HA 0.843 4.958 4.120 -0.009 0.000 0.320 51 V C -0.811 175.370 176.094 0.146 0.000 1.093 51 V CA -1.124 61.277 62.300 0.168 0.000 1.016 51 V CB 1.896 33.809 31.823 0.150 0.000 1.096 51 V HN 0.851 nan 8.190 nan 0.000 0.452 52 K N 0.349 120.759 120.400 0.017 0.000 2.522 52 K HA 0.900 5.215 4.320 -0.009 0.000 0.275 52 K C -2.019 174.513 176.600 -0.114 0.000 1.006 52 K CA -0.884 55.311 56.287 -0.154 0.000 0.890 52 K CB 2.494 34.683 32.500 -0.519 0.000 1.475 52 K HN 0.890 nan 8.250 nan 0.000 0.441 53 V N 0.292 120.107 119.914 -0.165 0.000 3.077 53 V HA 0.465 4.579 4.120 -0.009 0.000 0.299 53 V C -1.782 174.216 176.094 -0.160 0.000 1.276 53 V CA -0.226 62.001 62.300 -0.121 0.000 0.993 53 V CB 2.664 34.445 31.823 -0.070 0.000 1.076 53 V HN 0.957 nan 8.190 nan 0.000 0.434 54 T N 7.109 121.589 114.554 -0.122 0.000 2.791 54 T HA 0.571 4.915 4.350 -0.009 0.000 0.288 54 T C -0.613 174.023 174.700 -0.107 0.000 0.999 54 T CA -0.238 61.794 62.100 -0.113 0.000 0.952 54 T CB 0.742 69.562 68.868 -0.080 0.000 0.938 54 T HN 0.429 nan 8.240 nan 0.000 0.444 55 I N 3.116 123.596 120.570 -0.151 0.000 2.304 55 I HA 0.258 4.422 4.170 -0.009 0.000 0.291 55 I C 0.844 176.903 176.117 -0.098 0.000 1.018 55 I CA -0.858 60.342 61.300 -0.166 0.000 1.260 55 I CB 0.814 38.596 38.000 -0.364 0.000 1.390 55 I HN 0.728 nan 8.210 nan 0.000 0.475 56 E N 5.195 125.365 120.200 -0.050 0.000 2.480 56 E HA 0.349 4.694 4.350 -0.009 0.000 0.258 56 E C -0.690 175.895 176.600 -0.024 0.000 0.984 56 E CA 0.006 56.390 56.400 -0.026 0.000 0.930 56 E CB 0.606 30.303 29.700 -0.006 0.000 0.936 56 E HN 0.791 nan 8.360 nan 0.000 0.466 57 A N 4.462 127.270 122.820 -0.020 0.000 2.608 57 A HA 0.348 4.663 4.320 -0.009 0.000 0.292 57 A C -1.082 176.499 177.584 -0.005 0.000 1.066 57 A CA -0.857 51.171 52.037 -0.014 0.000 0.676 57 A CB 1.191 20.176 19.000 -0.025 0.000 1.277 57 A HN 0.697 nan 8.150 nan 0.000 0.413 58 E N 0.716 120.916 120.200 -0.001 0.000 2.312 58 E HA 0.335 4.680 4.350 -0.009 0.000 0.259 58 E C 0.048 176.651 176.600 0.006 0.000 1.122 58 E CA -0.613 55.789 56.400 0.003 0.000 0.922 58 E CB 0.761 30.463 29.700 0.003 0.000 1.109 58 E HN 0.743 nan 8.360 nan 0.000 0.442 59 E N 0.286 120.491 120.200 0.008 0.000 2.502 59 E HA -0.052 4.293 4.350 -0.009 0.000 0.261 59 E C 0.349 176.958 176.600 0.014 0.000 0.974 59 E CA 0.719 57.127 56.400 0.013 0.000 0.936 59 E CB 0.014 29.720 29.700 0.011 0.000 0.926 59 E HN 0.700 nan 8.360 nan 0.000 0.459 60 G N 3.083 111.895 108.800 0.021 0.000 2.147 60 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.244 60 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.244 60 G C 0.017 174.930 174.900 0.020 0.000 1.005 60 G CA 0.258 45.371 45.100 0.022 0.000 0.713 60 G HN 0.546 nan 8.290 nan 0.000 0.515 61 S N -0.924 114.789 115.700 0.021 0.000 2.652 61 S HA 0.699 5.164 4.470 -0.009 0.000 0.270 61 S C 0.107 174.721 174.600 0.024 0.000 1.243 61 S CA -0.001 58.208 58.200 0.014 0.000 0.999 61 S CB 1.840 65.043 63.200 0.004 0.000 0.973 61 S HN 0.722 nan 8.310 nan 0.000 0.544 62 Q N 0.436 120.243 119.800 0.011 0.000 2.379 62 Q HA 0.670 5.004 4.340 -0.009 0.000 0.278 62 Q C -1.978 174.019 176.000 -0.005 0.000 1.068 62 Q CA -0.829 54.985 55.803 0.017 0.000 0.816 62 Q CB 1.221 29.966 28.738 0.011 0.000 1.387 62 Q HN 0.540 nan 8.270 nan 0.000 0.413 63 L N -0.824 120.407 121.223 0.015 0.000 2.350 63 L HA 0.776 5.111 4.340 -0.009 0.000 0.260 63 L C -1.341 175.550 176.870 0.035 0.000 1.015 63 L CA -0.721 54.106 54.840 -0.022 0.000 0.821 63 L CB 2.165 44.166 42.059 -0.098 0.000 1.370 63 L HN 0.574 nan 8.230 nan 0.000 0.416 64 R N 1.379 121.851 120.500 -0.047 0.000 2.445 64 R HA 0.938 5.273 4.340 -0.009 0.000 0.308 64 R C -0.972 175.352 176.300 0.041 0.000 0.961 64 R CA -0.592 55.523 56.100 0.025 0.000 0.862 64 R CB 1.962 32.261 30.300 -0.001 0.000 1.144 64 R HN 1.004 nan 8.270 nan 0.000 0.447 65 A N 1.499 124.478 122.820 0.264 0.000 2.515 65 A HA 0.839 5.154 4.320 -0.009 0.000 0.298 65 A C -1.483 176.329 177.584 0.380 0.000 1.059 65 A CA -0.671 51.524 52.037 0.264 0.000 0.698 65 A CB 2.016 21.087 19.000 0.118 0.000 1.289 65 A HN 0.725 nan 8.150 nan 0.000 0.404 66 A N 0.994 124.010 122.820 0.328 0.000 2.414 66 A HA 0.850 5.165 4.320 -0.009 0.000 0.306 66 A C -1.180 176.599 177.584 0.325 0.000 1.054 66 A CA -0.419 51.924 52.037 0.510 0.000 0.724 66 A CB 0.663 20.004 19.000 0.569 0.000 1.267 66 A HN 0.743 nan 8.150 nan 0.000 0.418 67 F N 2.232 122.518 119.950 0.559 0.000 2.470 67 F HA 0.572 5.093 4.527 -0.010 0.000 0.329 67 F C 0.872 176.856 175.800 0.307 0.000 1.072 67 F CA -0.248 57.954 58.000 0.337 0.000 0.989 67 F CB 1.992 40.993 39.000 0.002 0.000 1.193 67 F HN 0.787 nan 8.300 nan 0.000 0.481 68 N N 0.129 118.896 118.700 0.112 0.000 2.732 68 N HA 0.161 4.896 4.740 -0.009 0.000 0.259 68 N C -1.198 173.829 175.510 -0.805 0.000 1.402 68 N CA -0.841 51.831 53.050 -0.631 0.000 0.829 68 N CB 1.576 39.127 38.487 -1.561 0.000 1.495 68 N HN 0.774 nan 8.380 nan 0.000 0.511 69 N N -1.343 116.516 118.700 -1.402 0.000 2.370 69 N HA 0.178 4.913 4.740 -0.009 0.000 0.198 69 N C 0.953 176.201 175.510 -0.437 0.000 1.156 69 N CA 0.227 52.612 53.050 -1.109 0.000 0.839 69 N CB 0.019 37.532 38.487 -1.623 0.000 0.989 69 N HN 0.880 nan 8.380 nan 0.000 0.468 70 G N -0.417 108.122 108.800 -0.434 0.000 2.184 70 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.264 70 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.264 70 G C 0.428 175.096 174.900 -0.387 0.000 0.975 70 G CA 0.417 45.253 45.100 -0.440 0.000 0.642 70 G HN 0.418 nan 8.290 nan 0.000 0.536 71 S N -0.409 115.065 115.700 -0.376 0.000 2.977 71 S HA 0.502 4.967 4.470 -0.009 0.000 0.250 71 S C 1.436 175.893 174.600 -0.237 0.000 1.005 71 S CA 0.947 58.991 58.200 -0.259 0.000 1.081 71 S CB 0.547 63.634 63.200 -0.188 0.000 1.018 71 S HN 2.126 nan 8.310 nan 0.000 0.539 72 G N 1.633 110.249 108.800 -0.307 0.000 2.179 72 G HA2 -0.209 3.745 3.960 -0.009 0.000 0.260 72 G HA3 -0.209 3.745 3.960 -0.009 0.000 0.260 72 G C -0.198 174.648 174.900 -0.090 0.000 0.977 72 G CA -0.234 44.785 45.100 -0.135 0.000 0.641 72 G HN 0.436 nan 8.290 nan 0.000 0.533 73 Q N -0.688 118.934 119.800 -0.296 0.000 2.290 73 Q HA 0.602 4.936 4.340 -0.009 0.000 0.259 73 Q C -0.524 175.336 176.000 -0.234 0.000 0.941 73 Q CA -0.220 55.515 55.803 -0.113 0.000 0.912 73 Q CB 1.210 29.890 28.738 -0.098 0.000 1.244 73 Q HN 0.443 nan 8.270 nan 0.000 0.441 74 W N 0.746 122.153 121.300 0.177 0.000 2.799 74 W HA 0.307 4.966 4.660 -0.002 0.000 0.349 74 W C -0.234 176.608 176.519 0.537 0.000 1.100 74 W CA -0.519 57.010 57.345 0.306 0.000 1.174 74 W CB 1.446 31.019 29.460 0.188 0.000 1.427 74 W HN 0.408 nan 8.180 nan 0.000 0.547 75 D N 1.706 122.666 120.400 0.934 0.000 2.440 75 D HA 0.151 4.786 4.640 -0.009 0.000 0.252 75 D C -0.196 176.580 176.300 0.794 0.000 1.180 75 D CA -0.399 54.068 54.000 0.778 0.000 0.894 75 D CB 0.268 41.521 40.800 0.755 0.000 1.111 75 D HN 0.418 nan 8.370 nan 0.000 0.544 76 N N 2.741 121.741 118.700 0.501 0.000 2.299 76 N HA 0.120 4.855 4.740 -0.009 0.000 0.246 76 N C -0.159 175.307 175.510 -0.073 0.000 1.254 76 N CA -0.528 52.687 53.050 0.276 0.000 0.879 76 N CB -0.155 38.437 38.487 0.174 0.000 1.214 76 N HN 0.237 nan 8.380 nan 0.000 0.510 77 N N 2.046 120.642 118.700 -0.173 0.000 2.746 77 N HA -0.219 4.516 4.740 -0.009 0.000 0.250 77 N C -0.785 174.636 175.510 -0.148 0.000 1.055 77 N CA 0.991 53.806 53.050 -0.390 0.000 0.699 77 N CB -1.051 36.819 38.487 -1.028 0.000 0.919 77 N HN 0.386 nan 8.380 nan 0.000 0.548 78 Q N -2.347 117.435 119.800 -0.029 0.000 2.475 78 Q HA -0.198 4.136 4.340 -0.009 0.000 0.280 78 Q C 1.206 177.184 176.000 -0.037 0.000 1.234 78 Q CA 2.134 57.929 55.803 -0.014 0.000 0.873 78 Q CB -2.237 26.492 28.738 -0.014 0.000 1.256 78 Q HN 1.481 nan 8.270 nan 0.000 0.475 79 G N -0.522 108.251 108.800 -0.046 0.000 2.179 79 G HA2 -0.369 3.586 3.960 -0.009 0.000 0.260 79 G HA3 -0.369 3.586 3.960 -0.009 0.000 0.260 79 G C 0.781 175.635 174.900 -0.076 0.000 0.977 79 G CA 0.481 45.541 45.100 -0.067 0.000 0.641 79 G HN 0.306 nan 8.290 nan 0.000 0.533 80 R N 0.849 121.295 120.500 -0.090 0.000 2.300 80 R HA 0.216 4.551 4.340 -0.009 0.000 0.199 80 R C 0.638 176.899 176.300 -0.066 0.000 0.920 80 R CA 0.613 56.668 56.100 -0.076 0.000 1.046 80 R CB -0.366 29.885 30.300 -0.081 0.000 0.984 80 R HN 0.576 nan 8.270 nan 0.000 0.493 81 D N -0.430 119.910 120.400 -0.099 0.000 10.877 81 D HA -0.247 4.388 4.640 -0.009 0.000 0.363 81 D C -0.730 175.478 176.300 -0.154 0.000 3.090 81 D CA 0.963 54.943 54.000 -0.033 0.000 2.557 81 D CB -0.532 40.372 40.800 0.174 0.000 1.149 81 D HN 0.017 nan 8.370 nan 0.000 0.960 82 Y N 0.033 120.433 120.300 0.167 0.000 2.387 82 Y HA 0.359 4.906 4.550 -0.005 0.000 0.336 82 Y C 0.637 176.471 175.900 -0.110 0.000 1.067 82 Y CA -0.416 57.695 58.100 0.018 0.000 1.114 82 Y CB 1.241 39.801 38.460 0.167 0.000 1.208 82 Y HN 0.015 nan 8.280 nan 0.000 0.458 83 D N 3.538 123.829 120.400 -0.181 0.000 2.308 83 D HA 0.358 4.992 4.640 -0.009 0.000 0.242 83 D C -1.217 174.821 176.300 -0.437 0.000 1.059 83 D CA -0.081 53.810 54.000 -0.180 0.000 0.830 83 D CB 1.501 42.239 40.800 -0.103 0.000 1.161 83 D HN 0.270 nan 8.370 nan 0.000 0.494 84 F N 0.669 120.587 119.950 -0.053 0.000 2.565 84 F HA 0.270 4.793 4.527 -0.008 0.000 0.313 84 F C 0.731 176.473 175.800 -0.097 0.000 1.091 84 F CA -0.755 57.148 58.000 -0.162 0.000 0.915 84 F CB 1.973 40.926 39.000 -0.077 0.000 1.208 84 F HN 0.134 nan 8.300 nan 0.000 0.453 85 S N 0.331 116.094 115.700 0.105 0.000 2.704 85 S HA 0.625 5.090 4.470 -0.009 0.000 0.305 85 S C -0.422 174.316 174.600 0.229 0.000 1.107 85 S CA -0.930 57.360 58.200 0.149 0.000 0.993 85 S CB 1.376 64.655 63.200 0.131 0.000 1.110 85 S HN 0.476 nan 8.310 nan 0.000 0.534 86 S N 0.842 116.625 115.700 0.139 0.000 2.573 86 S HA 0.515 4.980 4.470 -0.009 0.000 0.297 86 S C 0.779 175.460 174.600 0.135 0.000 1.280 86 S CA 0.734 58.998 58.200 0.106 0.000 1.061 86 S CB -0.599 62.637 63.200 0.060 0.000 0.812 86 S HN 1.675 nan 8.310 nan 0.000 0.500 87 G N 1.218 110.070 108.800 0.086 0.000 2.362 87 G HA2 -0.013 3.942 3.960 -0.009 0.000 0.517 87 G HA3 -0.013 3.942 3.960 -0.009 0.000 0.517 87 G C -1.295 173.609 174.900 0.007 0.000 1.256 87 G CA -0.636 44.477 45.100 0.021 0.000 1.027 87 G HN 0.869 nan 8.290 nan 0.000 0.491 88 V N 1.260 121.098 119.914 -0.127 0.000 2.435 88 V HA 0.769 4.884 4.120 -0.009 0.000 0.290 88 V C -0.055 175.866 176.094 -0.289 0.000 1.030 88 V CA -0.455 61.807 62.300 -0.063 0.000 0.881 88 V CB 1.376 33.213 31.823 0.024 0.000 0.983 88 V HN 0.884 nan 8.190 nan 0.000 0.445 89 H N 0.899 120.084 119.070 0.193 0.000 2.928 89 H HA 0.706 5.258 4.556 -0.008 0.000 0.371 89 H C -0.536 174.951 175.328 0.264 0.000 1.186 89 H CA -0.542 55.646 56.048 0.233 0.000 1.134 89 H CB 2.109 32.102 29.762 0.385 0.000 1.824 89 H HN 0.581 nan 8.280 nan 0.000 0.554 90 T N 2.206 116.964 114.554 0.340 0.000 2.824 90 T HA 0.329 4.674 4.350 -0.009 0.000 0.282 90 T C -1.126 173.744 174.700 0.283 0.000 0.993 90 T CA -0.651 61.615 62.100 0.278 0.000 0.967 90 T CB 1.011 69.915 68.868 0.060 0.000 0.960 90 T HN 0.247 nan 8.240 nan 0.000 0.441 91 L N 3.894 125.290 121.223 0.289 0.000 2.280 91 L HA 0.836 5.171 4.340 -0.009 0.000 0.287 91 L C -0.653 176.282 176.870 0.108 0.000 1.023 91 L CA -0.567 54.373 54.840 0.167 0.000 0.819 91 L CB 0.190 42.302 42.059 0.088 0.000 1.212 91 L HN 0.756 nan 8.230 nan 0.000 0.420 92 A N 3.515 126.369 122.820 0.056 0.000 2.381 92 A HA 0.600 4.915 4.320 -0.009 0.000 0.299 92 A C -0.479 177.086 177.584 -0.031 0.000 1.049 92 A CA -0.468 51.554 52.037 -0.025 0.000 0.715 92 A CB 0.616 19.650 19.000 0.057 0.000 1.222 92 A HN 0.793 nan 8.150 nan 0.000 0.428 93 D N 1.906 122.256 120.400 -0.083 0.000 2.686 93 D HA -0.216 4.419 4.640 -0.009 0.000 0.235 93 D C 1.163 177.496 176.300 0.055 0.000 1.160 93 D CA 2.441 56.425 54.000 -0.027 0.000 0.645 93 D CB -1.264 39.515 40.800 -0.035 0.000 1.039 93 D HN 2.061 nan 8.370 nan 0.000 0.423 94 G N 0.174 109.044 108.800 0.117 0.000 2.184 94 G HA2 -0.374 3.580 3.960 -0.009 0.000 0.264 94 G HA3 -0.374 3.580 3.960 -0.009 0.000 0.264 94 G C 0.303 175.347 174.900 0.239 0.000 0.975 94 G CA 0.713 45.974 45.100 0.268 0.000 0.642 94 G HN 0.752 nan 8.290 nan 0.000 0.536 95 R N 0.005 120.578 120.500 0.122 0.000 2.562 95 R HA 0.759 5.094 4.340 -0.009 0.000 0.298 95 R C -0.659 175.689 176.300 0.080 0.000 0.961 95 R CA -1.137 55.024 56.100 0.102 0.000 0.881 95 R CB 1.554 31.895 30.300 0.069 0.000 1.159 95 R HN 0.209 nan 8.270 nan 0.000 0.450 96 I N 4.045 124.657 120.570 0.071 0.000 2.359 96 I HA 0.365 4.530 4.170 -0.009 0.000 0.294 96 I C -0.189 175.992 176.117 0.107 0.000 0.987 96 I CA -0.894 60.454 61.300 0.080 0.000 1.225 96 I CB 1.485 39.458 38.000 -0.046 0.000 1.366 96 I HN 0.403 nan 8.210 nan 0.000 0.466 97 L N 4.088 125.403 121.223 0.155 0.000 2.333 97 L HA 0.460 4.795 4.340 -0.009 0.000 0.263 97 L C 0.113 177.107 176.870 0.206 0.000 1.014 97 L CA -0.703 54.222 54.840 0.141 0.000 0.820 97 L CB 2.237 44.333 42.059 0.063 0.000 1.352 97 L HN 0.492 nan 8.230 nan 0.000 0.421 98 S N 0.387 116.174 115.700 0.144 0.000 2.579 98 S HA 0.513 4.978 4.470 -0.009 0.000 0.275 98 S C 0.437 174.999 174.600 -0.062 0.000 1.345 98 S CA 0.606 58.801 58.200 -0.009 0.000 1.031 98 S CB 1.004 64.175 63.200 -0.047 0.000 0.892 98 S HN 1.008 nan 8.310 nan 0.000 0.529 99 G N 1.794 110.515 108.800 -0.130 0.000 2.642 99 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.231 99 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.231 99 G C -0.068 174.728 174.900 -0.173 0.000 1.338 99 G CA -0.286 44.739 45.100 -0.125 0.000 0.883 99 G HN 1.158 nan 8.290 nan 0.000 0.570 100 T N -0.554 113.812 114.554 -0.313 0.000 2.862 100 T HA 0.679 5.024 4.350 -0.009 0.000 0.276 100 T C -2.499 171.783 174.700 -0.696 0.000 0.974 100 T CA -0.977 60.735 62.100 -0.647 0.000 0.966 100 T CB 1.602 70.081 68.868 -0.648 0.000 1.072 100 T HN 0.554 nan 8.240 nan 0.000 0.538 101 P HA 0.192 nan 4.420 nan 0.000 0.267 101 P C 0.010 176.912 177.300 -0.664 0.000 1.200 101 P CA -0.302 62.205 63.100 -0.988 0.000 0.772 101 P CB 0.442 31.155 31.700 -1.644 0.000 0.855 102 K N 0.000 120.169 120.400 -0.384 0.000 2.780 102 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 102 K CA 0.000 56.149 56.287 -0.230 0.000 0.838 102 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543