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 3l3c_1_B DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.086 176.300 -0.357 0.000 0.893 7 R CA 0.000 56.025 56.100 -0.125 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.501 nan 4.420 nan 0.000 0.277 8 P C -0.980 175.931 177.300 -0.648 0.000 1.240 8 P CA -0.591 61.787 63.100 -1.202 0.000 0.798 8 P CB 0.858 32.124 31.700 -0.724 0.000 0.979 9 N N -0.267 118.111 118.700 -0.537 0.000 2.610 9 N HA 0.138 4.879 4.740 0.002 0.000 0.264 9 N C 0.422 175.963 175.510 0.051 0.000 1.348 9 N CA -0.372 52.636 53.050 -0.071 0.000 0.819 9 N CB 0.953 39.506 38.487 0.110 0.000 1.521 9 N HN 0.306 nan 8.380 nan 0.000 0.497 10 H N -0.378 118.754 119.070 0.103 0.000 2.462 10 H HA 0.100 4.657 4.556 0.002 0.000 0.292 10 H C 0.119 175.577 175.328 0.218 0.000 1.049 10 H CA 1.169 57.307 56.048 0.151 0.000 1.334 10 H CB 0.208 30.035 29.762 0.109 0.000 1.404 10 H HN 0.273 nan 8.280 nan 0.000 0.544 11 T N 3.346 118.095 114.554 0.326 0.000 2.824 11 T HA 0.395 4.746 4.350 0.002 0.000 0.280 11 T C 0.236 175.106 174.700 0.284 0.000 0.995 11 T CA -0.843 61.419 62.100 0.270 0.000 1.009 11 T CB 1.557 70.572 68.868 0.244 0.000 0.955 11 T HN 0.166 nan 8.240 nan 0.000 0.452 12 I N 0.973 121.656 120.570 0.188 0.000 2.412 12 I HA 0.485 4.656 4.170 0.002 0.000 0.296 12 I C -1.021 175.108 176.117 0.020 0.000 0.987 12 I CA -1.225 60.134 61.300 0.098 0.000 1.180 12 I CB 1.059 39.050 38.000 -0.016 0.000 1.340 12 I HN 0.653 nan 8.210 nan 0.000 0.455 13 Y N 7.086 127.313 120.300 -0.121 0.000 2.477 13 Y HA 0.591 5.142 4.550 0.002 0.000 0.349 13 Y C -0.597 175.131 175.900 -0.287 0.000 0.977 13 Y CA -0.539 57.364 58.100 -0.329 0.000 1.214 13 Y CB 0.574 38.895 38.460 -0.230 0.000 1.124 13 Y HN 0.523 nan 8.280 nan 0.000 0.521 14 I N 8.028 128.159 120.570 -0.732 0.000 2.353 14 I HA 0.297 4.468 4.170 0.002 0.000 0.293 14 I C -0.286 175.356 176.117 -0.792 0.000 0.992 14 I CA -0.539 60.418 61.300 -0.572 0.000 1.268 14 I CB 0.952 38.730 38.000 -0.371 0.000 1.387 14 I HN 0.695 nan 8.210 nan 0.000 0.478 15 N N 4.413 122.795 118.700 -0.529 0.000 3.038 15 N HA 0.310 5.051 4.740 0.002 0.000 0.307 15 N C -0.084 175.351 175.510 -0.126 0.000 1.441 15 N CA -0.748 52.082 53.050 -0.366 0.000 0.772 15 N CB 1.006 39.311 38.487 -0.303 0.000 1.651 15 N HN 0.576 nan 8.380 nan 0.000 0.593 16 N N -1.424 117.241 118.700 -0.058 0.000 2.776 16 N HA -0.138 4.604 4.740 0.002 0.000 0.250 16 N C -1.265 174.266 175.510 0.035 0.000 1.112 16 N CA 0.446 53.496 53.050 0.000 0.000 0.733 16 N CB -1.607 36.889 38.487 0.014 0.000 1.097 16 N HN 0.569 nan 8.380 nan 0.000 0.558 17 L N 0.073 121.314 121.223 0.030 0.000 2.436 17 L HA 0.255 4.596 4.340 0.002 0.000 0.265 17 L C 1.198 178.100 176.870 0.053 0.000 1.168 17 L CA -0.644 54.255 54.840 0.098 0.000 0.815 17 L CB 0.332 42.453 42.059 0.103 0.000 1.109 17 L HN 0.193 nan 8.230 nan 0.000 0.462 18 N N 1.421 120.153 118.700 0.053 0.000 2.438 18 N HA -0.037 4.704 4.740 0.002 0.000 0.267 18 N C 0.571 176.030 175.510 -0.084 0.000 1.222 18 N CA 0.351 53.381 53.050 -0.032 0.000 0.930 18 N CB 0.781 39.223 38.487 -0.075 0.000 1.083 18 N HN 0.546 nan 8.380 nan 0.000 0.476 19 E N 1.481 121.646 120.200 -0.059 0.000 2.358 19 E HA -0.073 4.278 4.350 0.002 0.000 0.195 19 E C 0.768 177.320 176.600 -0.080 0.000 1.010 19 E CA 0.501 56.868 56.400 -0.056 0.000 0.856 19 E CB 0.321 30.004 29.700 -0.029 0.000 0.795 19 E HN 0.382 nan 8.360 nan 0.000 0.504 20 K N 0.225 120.561 120.400 -0.106 0.000 2.525 20 K HA 0.061 4.382 4.320 0.002 0.000 0.192 20 K C 0.353 176.857 176.600 -0.160 0.000 1.029 20 K CA 0.289 56.510 56.287 -0.111 0.000 1.029 20 K CB -0.292 32.151 32.500 -0.096 0.000 0.814 20 K HN 0.056 nan 8.250 nan 0.000 0.503 21 I N 1.541 121.973 120.570 -0.230 0.000 2.359 21 I HA 0.189 4.360 4.170 0.002 0.000 0.294 21 I C 0.304 176.322 176.117 -0.165 0.000 0.987 21 I CA -0.613 60.506 61.300 -0.301 0.000 1.225 21 I CB 1.420 39.019 38.000 -0.669 0.000 1.366 21 I HN -0.050 nan 8.210 nan 0.000 0.466 22 K N 5.004 125.336 120.400 -0.114 0.000 2.380 22 K HA 0.003 4.324 4.320 0.002 0.000 0.267 22 K C 1.159 177.743 176.600 -0.027 0.000 0.990 22 K CA -0.115 56.140 56.287 -0.053 0.000 0.946 22 K CB 0.657 33.138 32.500 -0.032 0.000 0.937 22 K HN 0.486 nan 8.250 nan 0.000 0.491 23 K N 1.915 122.311 120.400 -0.008 0.000 2.020 23 K HA -0.276 4.046 4.320 0.002 0.000 0.212 23 K C 1.308 177.926 176.600 0.029 0.000 1.050 23 K CA 2.374 58.669 56.287 0.013 0.000 0.929 23 K CB -0.056 32.452 32.500 0.013 0.000 0.714 23 K HN 0.592 nan 8.250 nan 0.000 0.443 24 D N -0.009 120.406 120.400 0.024 0.000 2.123 24 D HA -0.158 4.483 4.640 0.002 0.000 0.200 24 D C 1.823 178.155 176.300 0.053 0.000 0.976 24 D CA 1.470 55.489 54.000 0.032 0.000 0.831 24 D CB 0.101 40.913 40.800 0.021 0.000 0.974 24 D HN 0.533 nan 8.370 nan 0.000 0.469 25 E N -0.346 119.888 120.200 0.055 0.000 2.274 25 E HA -0.127 4.224 4.350 0.002 0.000 0.194 25 E C 1.986 178.679 176.600 0.156 0.000 0.996 25 E CA 0.440 56.895 56.400 0.092 0.000 0.840 25 E CB -0.256 29.490 29.700 0.076 0.000 0.772 25 E HN 0.256 nan 8.360 nan 0.000 0.491 26 L N 1.184 122.485 121.223 0.130 0.000 2.156 26 L HA 0.003 4.344 4.340 0.002 0.000 0.208 26 L C 2.043 179.049 176.870 0.227 0.000 1.095 26 L CA 1.608 56.575 54.840 0.211 0.000 0.770 26 L CB -0.137 41.994 42.059 0.119 0.000 0.914 26 L HN -0.038 nan 8.230 nan 0.000 0.439 27 K N -0.548 119.937 120.400 0.142 0.000 2.057 27 K HA -0.183 4.138 4.320 0.002 0.000 0.207 27 K C 2.058 178.752 176.600 0.157 0.000 1.049 27 K CA 1.656 58.015 56.287 0.120 0.000 0.931 27 K CB -0.046 32.496 32.500 0.069 0.000 0.714 27 K HN 0.321 nan 8.250 nan 0.000 0.440 28 K N -0.047 120.446 120.400 0.155 0.000 2.116 28 K HA 0.026 4.348 4.320 0.002 0.000 0.203 28 K C 2.229 178.974 176.600 0.242 0.000 1.052 28 K CA 0.842 57.226 56.287 0.161 0.000 0.952 28 K CB 0.113 32.675 32.500 0.103 0.000 0.729 28 K HN -0.055 nan 8.250 nan 0.000 0.446 29 S N 1.567 117.449 115.700 0.304 0.000 2.399 29 S HA -0.104 4.367 4.470 0.002 0.000 0.231 29 S C 1.553 176.429 174.600 0.459 0.000 1.022 29 S CA 1.217 59.662 58.200 0.408 0.000 0.983 29 S CB -0.113 63.412 63.200 0.541 0.000 0.803 29 S HN 0.264 nan 8.310 nan 0.000 0.480 30 L N -1.447 120.010 121.223 0.389 0.000 2.700 30 L HA 0.447 4.788 4.340 0.002 0.000 0.234 30 L C 1.294 178.327 176.870 0.271 0.000 1.156 30 L CA 0.621 55.597 54.840 0.227 0.000 0.946 30 L CB -0.632 41.454 42.059 0.045 0.000 1.216 30 L HN 0.148 nan 8.230 nan 0.000 0.493 31 H N 0.562 119.729 119.070 0.162 0.000 2.595 31 H HA 0.341 4.898 4.556 0.002 0.000 0.265 31 H C 1.920 177.325 175.328 0.129 0.000 0.953 31 H CA 0.814 56.939 56.048 0.129 0.000 1.197 31 H CB 0.722 30.531 29.762 0.077 0.000 1.438 31 H HN 0.452 nan 8.280 nan 0.000 0.531 32 A N 0.929 123.892 122.820 0.238 0.000 1.902 32 A HA -0.080 4.242 4.320 0.002 0.000 0.217 32 A C 2.419 180.032 177.584 0.049 0.000 1.181 32 A CA 1.356 53.484 52.037 0.151 0.000 0.623 32 A CB -0.434 18.657 19.000 0.151 0.000 0.818 32 A HN 0.368 nan 8.150 nan 0.000 0.443 33 I N -2.928 117.651 120.570 0.016 0.000 2.556 33 I HA 0.008 4.179 4.170 0.002 0.000 0.251 33 I C 1.745 177.765 176.117 -0.162 0.000 1.105 33 I CA 0.614 61.816 61.300 -0.164 0.000 1.436 33 I CB -0.228 37.558 38.000 -0.356 0.000 1.139 33 I HN 0.203 nan 8.210 nan 0.000 0.438 34 F N 1.550 121.510 119.950 0.018 0.000 2.699 34 F HA -0.103 4.425 4.527 0.001 0.000 0.298 34 F C 2.707 178.634 175.800 0.213 0.000 1.154 34 F CA 0.884 59.029 58.000 0.242 0.000 1.457 34 F CB -0.485 38.594 39.000 0.131 0.000 1.106 34 F HN 0.094 nan 8.300 nan 0.000 0.585 35 S N 0.715 116.452 115.700 0.062 0.000 2.399 35 S HA -0.279 4.192 4.470 0.002 0.000 0.231 35 S C 2.128 176.738 174.600 0.016 0.000 1.022 35 S CA 0.997 59.181 58.200 -0.025 0.000 0.983 35 S CB -0.727 62.428 63.200 -0.075 0.000 0.803 35 S HN 0.546 nan 8.310 nan 0.000 0.480 36 R N 1.011 121.432 120.500 -0.131 0.000 2.119 36 R HA -0.145 4.196 4.340 0.002 0.000 0.246 36 R C 1.389 177.471 176.300 -0.363 0.000 1.146 36 R CA 2.011 57.899 56.100 -0.353 0.000 0.962 36 R CB -0.784 29.114 30.300 -0.671 0.000 0.863 36 R HN 0.486 nan 8.270 nan 0.000 0.442 37 F N 0.040 119.971 119.950 -0.032 0.000 2.780 37 F HA 0.357 4.885 4.527 0.002 0.000 0.299 37 F C 1.422 177.130 175.800 -0.154 0.000 1.146 37 F CA 0.828 58.739 58.000 -0.149 0.000 1.428 37 F CB 0.721 39.537 39.000 -0.307 0.000 1.115 37 F HN 0.474 nan 8.300 nan 0.000 0.583 38 G N -0.405 108.495 108.800 0.166 0.000 2.334 38 G HA2 -0.010 3.951 3.960 0.002 0.000 0.249 38 G HA3 -0.010 3.951 3.960 0.002 0.000 0.249 38 G C -1.504 173.572 174.900 0.293 0.000 1.327 38 G CA -1.046 44.157 45.100 0.171 0.000 0.979 38 G HN -0.036 nan 8.290 nan 0.000 0.471 39 Q N 0.338 120.310 119.800 0.287 0.000 2.294 39 Q HA 0.586 4.927 4.340 0.002 0.000 0.257 39 Q C -0.363 175.803 176.000 0.277 0.000 0.955 39 Q CA -0.365 55.581 55.803 0.239 0.000 0.936 39 Q CB 0.434 29.273 28.738 0.168 0.000 1.188 39 Q HN 0.411 nan 8.270 nan 0.000 0.420 40 I N 5.365 126.022 120.570 0.145 0.000 2.336 40 I HA 0.062 4.233 4.170 0.002 0.000 0.292 40 I C 0.691 176.847 176.117 0.065 0.000 0.991 40 I CA -0.342 60.945 61.300 -0.022 0.000 1.227 40 I CB 1.216 39.108 38.000 -0.179 0.000 1.366 40 I HN 0.704 nan 8.210 nan 0.000 0.466 41 L N 3.785 125.021 121.223 0.021 0.000 2.034 41 L HA 0.156 4.497 4.340 0.002 0.000 0.203 41 L C 0.432 177.315 176.870 0.023 0.000 1.074 41 L CA 1.312 56.172 54.840 0.034 0.000 0.748 41 L CB 0.021 42.096 42.059 0.026 0.000 0.905 41 L HN 0.641 nan 8.230 nan 0.000 0.439 42 D N -1.665 118.734 120.400 -0.002 0.000 2.706 42 D HA 0.381 5.022 4.640 0.002 0.000 0.225 42 D C -1.377 174.914 176.300 -0.015 0.000 1.241 42 D CA -0.409 53.592 54.000 0.001 0.000 0.784 42 D CB 2.159 42.958 40.800 -0.003 0.000 1.521 42 D HN -0.150 nan 8.370 nan 0.000 0.461 43 I N 2.702 123.275 120.570 0.004 0.000 2.355 43 I HA 0.240 4.411 4.170 0.002 0.000 0.288 43 I C -0.298 175.838 176.117 0.032 0.000 0.999 43 I CA -0.755 60.544 61.300 -0.001 0.000 1.163 43 I CB 1.389 39.389 38.000 -0.000 0.000 1.316 43 I HN 0.129 nan 8.210 nan 0.000 0.454 44 L N 7.875 129.139 121.223 0.069 0.000 2.260 44 L HA 0.485 4.826 4.340 0.002 0.000 0.289 44 L C -0.248 176.712 176.870 0.150 0.000 1.057 44 L CA -0.301 54.595 54.840 0.092 0.000 0.811 44 L CB 1.182 43.278 42.059 0.062 0.000 1.184 44 L HN 0.279 nan 8.230 nan 0.000 0.429 45 V N 2.827 122.800 119.914 0.098 0.000 2.577 45 V HA 0.507 4.628 4.120 0.002 0.000 0.303 45 V C 0.014 176.152 176.094 0.074 0.000 1.042 45 V CA -0.476 61.879 62.300 0.092 0.000 0.872 45 V CB 2.120 33.980 31.823 0.061 0.000 0.998 45 V HN 0.840 nan 8.190 nan 0.000 0.423 46 S N 3.251 119.001 115.700 0.083 0.000 2.689 46 S HA 0.730 5.201 4.470 0.002 0.000 0.306 46 S C 0.174 174.801 174.600 0.045 0.000 1.104 46 S CA -0.619 57.617 58.200 0.060 0.000 0.973 46 S CB 2.003 65.244 63.200 0.068 0.000 1.121 46 S HN 0.728 nan 8.310 nan 0.000 0.523 47 R N 0.970 121.488 120.500 0.031 0.000 2.596 47 R HA 0.303 4.644 4.340 0.002 0.000 0.369 47 R C 0.270 176.582 176.300 0.021 0.000 1.042 47 R CA 0.035 56.147 56.100 0.020 0.000 1.120 47 R CB 0.153 30.457 30.300 0.008 0.000 1.353 47 R HN 0.703 nan 8.270 nan 0.000 0.564 48 S N -0.786 114.932 115.700 0.030 0.000 2.596 48 S HA -0.028 4.443 4.470 0.002 0.000 0.260 48 S C 1.266 175.885 174.600 0.030 0.000 1.336 48 S CA -0.575 57.642 58.200 0.028 0.000 0.993 48 S CB 0.744 63.964 63.200 0.032 0.000 0.923 48 S HN 0.211 nan 8.310 nan 0.000 0.567 49 L N 0.927 122.166 121.223 0.026 0.000 2.042 49 L HA -0.051 4.290 4.340 0.002 0.000 0.210 49 L C 2.495 179.388 176.870 0.037 0.000 1.076 49 L CA 1.893 56.748 54.840 0.026 0.000 0.749 49 L CB -0.673 41.399 42.059 0.021 0.000 0.893 49 L HN 0.825 nan 8.230 nan 0.000 0.432 50 K N -1.653 118.774 120.400 0.045 0.000 2.103 50 K HA -0.011 4.310 4.320 0.002 0.000 0.204 50 K C 1.240 177.893 176.600 0.088 0.000 1.052 50 K CA 0.987 57.311 56.287 0.062 0.000 0.945 50 K CB 0.028 32.564 32.500 0.060 0.000 0.722 50 K HN 0.238 nan 8.250 nan 0.000 0.443 51 M N 0.781 120.435 119.600 0.089 0.000 2.549 51 M HA 0.124 4.605 4.480 0.002 0.000 0.273 51 M C -0.064 176.283 176.300 0.077 0.000 1.213 51 M CA -0.028 55.343 55.300 0.118 0.000 0.976 51 M CB -0.038 32.647 32.600 0.141 0.000 1.457 51 M HN -0.064 nan 8.290 nan 0.000 0.485 52 R N 0.110 120.641 120.500 0.053 0.000 2.438 52 R HA 0.376 4.717 4.340 0.002 0.000 0.287 52 R C 1.023 177.331 176.300 0.013 0.000 1.077 52 R CA 0.961 57.078 56.100 0.027 0.000 1.034 52 R CB 0.428 30.740 30.300 0.021 0.000 0.993 52 R HN 0.592 nan 8.270 nan 0.000 0.459 53 G N 2.919 111.717 108.800 -0.003 0.000 2.198 53 G HA2 -0.296 3.666 3.960 0.002 0.000 0.260 53 G HA3 -0.296 3.666 3.960 0.002 0.000 0.260 53 G C -0.504 174.360 174.900 -0.060 0.000 1.025 53 G CA 0.793 45.883 45.100 -0.017 0.000 0.769 53 G HN 0.656 nan 8.290 nan 0.000 0.507 54 Q N -1.756 117.991 119.800 -0.089 0.000 2.418 54 Q HA 0.830 5.171 4.340 0.002 0.000 0.282 54 Q C -0.728 175.134 176.000 -0.230 0.000 1.044 54 Q CA -0.656 54.998 55.803 -0.248 0.000 0.813 54 Q CB 2.101 30.651 28.738 -0.315 0.000 1.428 54 Q HN 1.398 nan 8.270 nan 0.000 0.402 55 A N 1.441 124.016 122.820 -0.408 0.000 2.539 55 A HA 0.808 5.129 4.320 0.002 0.000 0.296 55 A C -1.800 175.492 177.584 -0.486 0.000 1.073 55 A CA -0.682 51.190 52.037 -0.276 0.000 0.700 55 A CB 1.305 20.204 19.000 -0.168 0.000 1.296 55 A HN 0.561 nan 8.150 nan 0.000 0.405 56 F N 1.119 121.010 119.950 -0.099 0.000 2.427 56 F HA 0.521 5.049 4.527 0.002 0.000 0.348 56 F C -0.014 175.696 175.800 -0.150 0.000 1.125 56 F CA -0.618 57.336 58.000 -0.077 0.000 0.989 56 F CB 2.212 41.215 39.000 0.004 0.000 1.165 56 F HN 0.243 nan 8.300 nan 0.000 0.442 57 V N 5.504 125.354 119.914 -0.106 0.000 2.347 57 V HA 0.371 4.492 4.120 0.002 0.000 0.280 57 V C 0.074 176.034 176.094 -0.223 0.000 1.021 57 V CA -0.688 61.440 62.300 -0.286 0.000 0.847 57 V CB 1.364 32.808 31.823 -0.630 0.000 0.990 57 V HN 0.534 nan 8.190 nan 0.000 0.444 58 I N 5.729 126.184 120.570 -0.192 0.000 2.304 58 I HA 0.384 4.555 4.170 0.002 0.000 0.291 58 I C -0.455 175.560 176.117 -0.169 0.000 1.018 58 I CA 0.041 61.295 61.300 -0.077 0.000 1.260 58 I CB 0.649 38.643 38.000 -0.009 0.000 1.390 58 I HN 0.376 nan 8.210 nan 0.000 0.475 59 F N 5.524 125.531 119.950 0.095 0.000 2.397 59 F HA 0.344 4.872 4.527 0.001 0.000 0.331 59 F C 1.519 177.397 175.800 0.129 0.000 1.090 59 F CA -0.522 57.539 58.000 0.102 0.000 1.065 59 F CB 1.127 40.186 39.000 0.098 0.000 1.184 59 F HN 0.380 nan 8.300 nan 0.000 0.499 60 K N 0.526 121.129 120.400 0.337 0.000 2.209 60 K HA -0.109 4.213 4.320 0.002 0.000 0.204 60 K C 0.003 176.755 176.600 0.254 0.000 1.048 60 K CA 1.294 57.718 56.287 0.229 0.000 0.940 60 K CB 0.140 32.745 32.500 0.175 0.000 0.729 60 K HN 0.644 nan 8.250 nan 0.000 0.451 61 E N -1.741 118.610 120.200 0.251 0.000 2.340 61 E HA 0.150 4.501 4.350 0.002 0.000 0.273 61 E C 0.581 177.218 176.600 0.060 0.000 0.891 61 E CA -0.313 56.185 56.400 0.163 0.000 0.757 61 E CB 2.075 31.825 29.700 0.084 0.000 1.231 61 E HN -0.258 nan 8.360 nan 0.000 0.439 62 V N 1.730 121.574 119.914 -0.116 0.000 2.407 62 V HA -0.208 3.913 4.120 0.002 0.000 0.248 62 V C 2.101 178.136 176.094 -0.097 0.000 1.055 62 V CA 2.061 64.239 62.300 -0.204 0.000 1.049 62 V CB -0.589 31.021 31.823 -0.354 0.000 0.662 62 V HN 0.747 nan 8.190 nan 0.000 0.455 63 S N 0.145 115.796 115.700 -0.082 0.000 2.387 63 S HA -0.233 4.238 4.470 0.002 0.000 0.230 63 S C 2.181 176.707 174.600 -0.124 0.000 1.035 63 S CA 2.157 60.313 58.200 -0.072 0.000 1.014 63 S CB -0.311 62.861 63.200 -0.046 0.000 0.836 63 S HN 0.664 nan 8.310 nan 0.000 0.466 64 S N 1.014 116.596 115.700 -0.197 0.000 2.387 64 S HA 0.131 4.602 4.470 0.002 0.000 0.226 64 S C 2.180 176.332 174.600 -0.747 0.000 1.026 64 S CA 0.896 58.806 58.200 -0.483 0.000 0.972 64 S CB -0.508 62.320 63.200 -0.620 0.000 0.814 64 S HN 0.700 nan 8.310 nan 0.000 0.477 65 A N 1.454 124.051 122.820 -0.371 0.000 1.929 65 A HA -0.041 4.280 4.320 0.002 0.000 0.216 65 A C 2.285 179.827 177.584 -0.070 0.000 1.176 65 A CA 1.719 53.704 52.037 -0.087 0.000 0.628 65 A CB -1.171 17.969 19.000 0.232 0.000 0.816 65 A HN 0.458 nan 8.150 nan 0.000 0.444 66 T N 0.983 115.537 114.554 -0.000 0.000 2.746 66 T HA -0.132 4.219 4.350 0.002 0.000 0.267 66 T C 1.800 176.429 174.700 -0.119 0.000 1.039 66 T CA 1.471 63.597 62.100 0.043 0.000 1.142 66 T CB -0.388 68.524 68.868 0.074 0.000 0.866 66 T HN 0.470 nan 8.240 nan 0.000 0.444 67 N N 1.516 120.104 118.700 -0.186 0.000 2.142 67 N HA 0.019 4.760 4.740 0.002 0.000 0.186 67 N C 2.141 177.311 175.510 -0.566 0.000 1.023 67 N CA 1.283 54.208 53.050 -0.208 0.000 0.852 67 N CB -0.547 37.923 38.487 -0.028 0.000 0.998 67 N HN 0.435 nan 8.380 nan 0.000 0.424 68 A N 1.229 123.466 122.820 -0.971 0.000 1.930 68 A HA -0.038 4.283 4.320 0.002 0.000 0.217 68 A C 2.328 179.590 177.584 -0.536 0.000 1.175 68 A CA 0.742 51.972 52.037 -1.346 0.000 0.627 68 A CB -0.713 17.862 19.000 -0.708 0.000 0.815 68 A HN 0.274 nan 8.150 nan 0.000 0.443 69 L N -0.837 120.185 121.223 -0.335 0.000 2.046 69 L HA -0.178 4.163 4.340 0.002 0.000 0.208 69 L C 2.683 179.437 176.870 -0.193 0.000 1.077 69 L CA 1.582 56.271 54.840 -0.252 0.000 0.747 69 L CB -0.180 41.649 42.059 -0.382 0.000 0.896 69 L HN 0.333 nan 8.230 nan 0.000 0.432 70 R N -1.348 119.043 120.500 -0.182 0.000 2.093 70 R HA -0.028 4.313 4.340 0.002 0.000 0.224 70 R C 2.259 178.513 176.300 -0.076 0.000 1.101 70 R CA 1.422 57.461 56.100 -0.102 0.000 0.979 70 R CB -0.150 30.109 30.300 -0.068 0.000 0.877 70 R HN 0.322 nan 8.270 nan 0.000 0.441 71 S N 0.055 115.691 115.700 -0.106 0.000 2.404 71 S HA 0.065 4.536 4.470 0.002 0.000 0.223 71 S C 1.532 176.102 174.600 -0.050 0.000 1.040 71 S CA 0.730 58.916 58.200 -0.023 0.000 0.957 71 S CB 0.226 63.512 63.200 0.143 0.000 0.826 71 S HN 0.122 nan 8.310 nan 0.000 0.491 72 M N 1.224 120.739 119.600 -0.141 0.000 2.495 72 M HA 0.292 4.773 4.480 0.002 0.000 0.237 72 M C 0.471 176.777 176.300 0.010 0.000 1.131 72 M CA 0.045 55.256 55.300 -0.149 0.000 1.032 72 M CB -1.337 31.049 32.600 -0.357 0.000 1.513 72 M HN 0.168 nan 8.290 nan 0.000 0.488 73 Q N 1.340 121.140 119.800 -0.001 0.000 2.286 73 Q HA 0.310 4.651 4.340 0.002 0.000 0.290 73 Q C 1.200 177.245 176.000 0.076 0.000 1.049 73 Q CA 1.630 57.448 55.803 0.024 0.000 0.923 73 Q CB 0.035 28.768 28.738 -0.008 0.000 1.183 73 Q HN 0.689 nan 8.270 nan 0.000 0.383 74 G N 3.722 112.570 108.800 0.081 0.000 2.175 74 G HA2 -0.344 3.617 3.960 0.002 0.000 0.265 74 G HA3 -0.344 3.617 3.960 0.002 0.000 0.265 74 G C -0.065 174.904 174.900 0.115 0.000 0.979 74 G CA 0.247 45.395 45.100 0.080 0.000 0.663 74 G HN 0.687 nan 8.290 nan 0.000 0.533 75 F N 2.512 122.471 119.950 0.014 0.000 2.533 75 F HA 0.496 5.024 4.527 0.002 0.000 0.378 75 F C -1.644 174.203 175.800 0.078 0.000 1.070 75 F CA -2.014 56.001 58.000 0.025 0.000 1.172 75 F CB 0.853 39.846 39.000 -0.012 0.000 1.085 75 F HN -0.044 nan 8.300 nan 0.000 0.552 76 P HA 0.042 nan 4.420 nan 0.000 0.271 76 P C -1.322 175.764 177.300 -0.357 0.000 1.233 76 P CA 0.388 63.280 63.100 -0.346 0.000 0.764 76 P CB 0.187 31.688 31.700 -0.331 0.000 0.825 77 F N 5.284 125.139 119.950 -0.158 0.000 2.579 77 F HA 0.338 4.866 4.527 0.001 0.000 0.325 77 F C -0.662 175.195 175.800 0.096 0.000 1.162 77 F CA -0.818 57.177 58.000 -0.009 0.000 0.946 77 F CB 0.660 39.788 39.000 0.213 0.000 1.211 77 F HN 0.268 nan 8.300 nan 0.000 0.447 78 Y N 5.816 125.870 120.300 -0.409 0.000 3.125 78 Y HA -0.272 4.279 4.550 0.002 0.000 0.200 78 Y C 0.958 176.768 175.900 -0.151 0.000 1.373 78 Y CA 1.188 59.099 58.100 -0.316 0.000 1.180 78 Y CB -1.476 36.756 38.460 -0.380 0.000 1.381 78 Y HN 0.816 nan 8.280 nan 0.000 0.501 79 D N -1.690 118.696 120.400 -0.023 0.000 2.946 79 D HA -0.219 4.423 4.640 0.002 0.000 0.202 79 D C 0.074 176.372 176.300 -0.005 0.000 1.068 79 D CA 1.657 55.645 54.000 -0.020 0.000 1.011 79 D CB -0.428 40.371 40.800 -0.002 0.000 1.105 79 D HN 0.597 nan 8.370 nan 0.000 0.425 80 K N 0.410 120.825 120.400 0.025 0.000 2.482 80 K HA 0.346 4.668 4.320 0.002 0.000 0.251 80 K C -2.688 173.951 176.600 0.066 0.000 0.936 80 K CA -1.514 54.799 56.287 0.044 0.000 0.791 80 K CB 3.078 35.617 32.500 0.064 0.000 1.213 80 K HN -0.172 nan 8.250 nan 0.000 0.428 81 P HA 0.031 nan 4.420 nan 0.000 0.271 81 P C -0.320 177.032 177.300 0.087 0.000 1.226 81 P CA 0.162 63.289 63.100 0.045 0.000 0.765 81 P CB 0.553 32.265 31.700 0.020 0.000 0.835 82 M N 2.931 122.611 119.600 0.134 0.000 2.198 82 M HA 0.192 4.673 4.480 0.002 0.000 0.315 82 M C 1.013 177.349 176.300 0.059 0.000 1.134 82 M CA 0.545 55.914 55.300 0.117 0.000 1.171 82 M CB 0.481 33.176 32.600 0.159 0.000 1.413 82 M HN 0.259 nan 8.290 nan 0.000 0.467 83 R N 1.866 122.373 120.500 0.012 0.000 2.680 83 R HA 0.424 4.765 4.340 0.002 0.000 0.278 83 R C -1.930 174.344 176.300 -0.043 0.000 1.582 83 R CA -0.421 55.676 56.100 -0.005 0.000 1.177 83 R CB 0.553 30.854 30.300 0.002 0.000 1.232 83 R HN 0.556 nan 8.270 nan 0.000 0.528 84 I N 3.104 123.651 120.570 -0.038 0.000 2.365 84 I HA 0.243 4.414 4.170 0.002 0.000 0.291 84 I C 0.296 176.364 176.117 -0.082 0.000 1.004 84 I CA 0.113 61.367 61.300 -0.077 0.000 1.311 84 I CB 1.579 39.539 38.000 -0.066 0.000 1.401 84 I HN 0.403 nan 8.210 nan 0.000 0.491 85 Q N 3.645 123.418 119.800 -0.044 0.000 2.528 85 Q HA 0.512 4.853 4.340 0.002 0.000 0.289 85 Q C -1.463 174.502 176.000 -0.058 0.000 1.091 85 Q CA -1.026 54.756 55.803 -0.036 0.000 0.797 85 Q CB 2.039 30.852 28.738 0.126 0.000 1.466 85 Q HN 0.352 nan 8.270 nan 0.000 0.436 86 Y N 0.462 120.809 120.300 0.078 0.000 2.336 86 Y HA 0.342 4.893 4.550 0.002 0.000 0.331 86 Y C 0.469 176.434 175.900 0.107 0.000 1.211 86 Y CA -0.442 57.707 58.100 0.082 0.000 1.346 86 Y CB 0.667 39.156 38.460 0.049 0.000 1.271 86 Y HN 0.615 nan 8.280 nan 0.000 0.538 87 A N 2.418 125.435 122.820 0.328 0.000 2.511 87 A HA 0.408 4.729 4.320 0.002 0.000 0.242 87 A C 1.434 179.120 177.584 0.170 0.000 1.069 87 A CA 0.095 52.295 52.037 0.272 0.000 0.763 87 A CB -0.050 19.142 19.000 0.321 0.000 1.001 87 A HN 0.982 nan 8.150 nan 0.000 0.498 88 K N 1.461 121.919 120.400 0.096 0.000 2.097 88 K HA 0.101 4.422 4.320 0.002 0.000 0.205 88 K C 0.997 177.624 176.600 0.045 0.000 1.050 88 K CA 2.063 58.379 56.287 0.047 0.000 0.938 88 K CB -0.908 31.592 32.500 -0.001 0.000 0.718 88 K HN 1.341 nan 8.250 nan 0.000 0.442 89 T N -1.739 112.847 114.554 0.052 0.000 2.916 89 T HA 0.516 4.867 4.350 0.002 0.000 0.292 89 T C -1.336 173.391 174.700 0.045 0.000 1.064 89 T CA -0.884 61.236 62.100 0.033 0.000 1.011 89 T CB 1.609 70.481 68.868 0.005 0.000 1.152 89 T HN 0.135 nan 8.240 nan 0.000 0.510 90 D N 1.702 122.119 120.400 0.028 0.000 2.389 90 D HA 0.388 5.029 4.640 0.002 0.000 0.247 90 D C 0.161 176.452 176.300 -0.015 0.000 1.128 90 D CA 0.027 54.041 54.000 0.024 0.000 0.884 90 D CB 0.840 41.643 40.800 0.005 0.000 1.194 90 D HN 0.518 nan 8.370 nan 0.000 0.441 91 S N 1.051 116.739 115.700 -0.019 0.000 2.572 91 S HA 0.018 4.489 4.470 0.002 0.000 0.279 91 S C 0.743 175.305 174.600 -0.064 0.000 1.341 91 S CA -0.729 57.434 58.200 -0.062 0.000 1.043 91 S CB 0.567 63.736 63.200 -0.052 0.000 0.887 91 S HN 0.484 nan 8.310 nan 0.000 0.516 92 D N 0.770 121.127 120.400 -0.072 0.000 2.348 92 D HA -0.020 4.621 4.640 0.002 0.000 0.248 92 D C 0.640 176.908 176.300 -0.053 0.000 1.142 92 D CA 0.234 54.199 54.000 -0.059 0.000 0.904 92 D CB -0.251 40.515 40.800 -0.057 0.000 0.901 92 D HN 0.534 nan 8.370 nan 0.000 0.523 93 I N -1.031 119.505 120.570 -0.056 0.000 4.032 93 I HA 0.104 4.275 4.170 0.002 0.000 0.313 93 I C 1.444 177.524 176.117 -0.062 0.000 1.272 93 I CA -0.033 61.238 61.300 -0.049 0.000 1.307 93 I CB 0.394 38.371 38.000 -0.038 0.000 1.155 93 I HN -0.175 nan 8.210 nan 0.000 0.431 94 I N 1.179 121.695 120.570 -0.089 0.000 2.406 94 I HA -0.093 4.079 4.170 0.002 0.000 0.249 94 I C 2.567 178.609 176.117 -0.125 0.000 1.122 94 I CA 1.317 62.526 61.300 -0.152 0.000 1.431 94 I CB -0.497 37.339 38.000 -0.273 0.000 1.087 94 I HN 0.166 nan 8.210 nan 0.000 0.424 95 A N 0.828 123.595 122.820 -0.088 0.000 2.131 95 A HA -0.086 4.235 4.320 0.002 0.000 0.220 95 A C 1.827 179.382 177.584 -0.049 0.000 1.158 95 A CA 1.649 53.648 52.037 -0.062 0.000 0.665 95 A CB -1.147 17.825 19.000 -0.047 0.000 0.795 95 A HN 0.340 nan 8.150 nan 0.000 0.460 96 K N 0.000 120.371 120.400 -0.048 0.000 2.780 96 K HA 0.000 4.321 4.320 0.002 0.000 0.191 96 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 96 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543