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 3g8t_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 0.000 176.096 176.300 -0.341 0.000 0.893 7 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.495 nan 4.420 nan 0.000 0.282 8 P C -1.221 175.654 177.300 -0.708 0.000 1.259 8 P CA -0.423 61.898 63.100 -1.298 0.000 0.826 8 P CB 1.388 32.572 31.700 -0.860 0.000 1.064 9 N N -0.475 117.857 118.700 -0.613 0.000 2.396 9 N HA 0.112 4.852 4.740 0.000 0.000 0.275 9 N C 0.552 176.077 175.510 0.025 0.000 1.218 9 N CA -0.343 52.635 53.050 -0.119 0.000 0.812 9 N CB 1.035 39.569 38.487 0.080 0.000 1.592 9 N HN 0.291 nan 8.380 nan 0.000 0.480 10 H N -0.049 119.079 119.070 0.096 0.000 2.456 10 H HA 0.025 4.582 4.556 0.000 0.000 0.296 10 H C 0.101 175.572 175.328 0.238 0.000 1.079 10 H CA 1.450 57.591 56.048 0.156 0.000 1.322 10 H CB 0.292 30.121 29.762 0.112 0.000 1.388 10 H HN 0.301 nan 8.280 nan 0.000 0.538 11 T N 1.815 116.567 114.554 0.330 0.000 2.824 11 T HA 0.460 4.810 4.350 0.000 0.000 0.280 11 T C 0.127 175.005 174.700 0.297 0.000 0.995 11 T CA -0.804 61.467 62.100 0.284 0.000 1.009 11 T CB 1.483 70.502 68.868 0.251 0.000 0.955 11 T HN 0.190 nan 8.240 nan 0.000 0.452 12 I N 0.619 121.310 120.570 0.202 0.000 2.354 12 I HA 0.559 4.729 4.170 0.000 0.000 0.292 12 I C -0.707 175.398 176.117 -0.020 0.000 0.989 12 I CA -1.312 60.041 61.300 0.088 0.000 1.188 12 I CB 0.864 38.854 38.000 -0.017 0.000 1.342 12 I HN 0.557 nan 8.210 nan 0.000 0.457 13 Y N 7.348 127.563 120.300 -0.142 0.000 2.393 13 Y HA 0.620 5.170 4.550 0.000 0.000 0.338 13 Y C -0.716 174.997 175.900 -0.312 0.000 1.029 13 Y CA -0.344 57.545 58.100 -0.353 0.000 1.239 13 Y CB 0.729 39.046 38.460 -0.240 0.000 1.170 13 Y HN 0.546 nan 8.280 nan 0.000 0.515 14 I N 8.158 128.181 120.570 -0.911 0.000 2.382 14 I HA 0.291 4.461 4.170 0.000 0.000 0.286 14 I C -0.738 174.921 176.117 -0.763 0.000 1.002 14 I CA -0.710 60.213 61.300 -0.628 0.000 1.135 14 I CB 1.043 38.794 38.000 -0.414 0.000 1.288 14 I HN 0.710 nan 8.210 nan 0.000 0.448 15 N N 4.366 122.773 118.700 -0.489 0.000 3.100 15 N HA 0.355 5.095 4.740 0.000 0.000 0.344 15 N C 0.238 175.699 175.510 -0.081 0.000 1.413 15 N CA -0.857 52.022 53.050 -0.284 0.000 0.752 15 N CB 0.172 38.580 38.487 -0.132 0.000 1.519 15 N HN 0.499 nan 8.380 nan 0.000 0.620 16 N N -1.856 116.834 118.700 -0.016 0.000 2.741 16 N HA -0.156 4.584 4.740 0.000 0.000 0.251 16 N C -1.177 174.372 175.510 0.065 0.000 1.112 16 N CA 0.477 53.545 53.050 0.030 0.000 0.750 16 N CB -1.511 37.001 38.487 0.042 0.000 1.119 16 N HN 0.589 nan 8.380 nan 0.000 0.561 17 L N 0.059 121.316 121.223 0.056 0.000 2.464 17 L HA 0.177 4.517 4.340 0.000 0.000 0.264 17 L C 1.201 178.118 176.870 0.080 0.000 1.199 17 L CA -0.456 54.461 54.840 0.128 0.000 0.818 17 L CB 0.212 42.338 42.059 0.111 0.000 1.102 17 L HN 0.177 nan 8.230 nan 0.000 0.473 18 N N 1.106 119.853 118.700 0.079 0.000 2.420 18 N HA -0.008 4.732 4.740 0.000 0.000 0.262 18 N C 0.568 176.033 175.510 -0.076 0.000 1.144 18 N CA 0.286 53.326 53.050 -0.017 0.000 0.952 18 N CB 0.930 39.379 38.487 -0.062 0.000 1.081 18 N HN 0.521 nan 8.380 nan 0.000 0.480 19 E N 1.489 121.659 120.200 -0.049 0.000 2.208 19 E HA -0.097 4.253 4.350 0.000 0.000 0.193 19 E C 0.979 177.534 176.600 -0.076 0.000 0.988 19 E CA 0.700 57.070 56.400 -0.049 0.000 0.828 19 E CB 0.319 30.006 29.700 -0.022 0.000 0.763 19 E HN 0.394 nan 8.360 nan 0.000 0.478 20 K N 0.103 120.447 120.400 -0.093 0.000 2.442 20 K HA -0.015 4.305 4.320 0.000 0.000 0.198 20 K C 0.503 177.018 176.600 -0.142 0.000 1.042 20 K CA 0.412 56.641 56.287 -0.097 0.000 0.958 20 K CB -0.370 32.081 32.500 -0.082 0.000 0.766 20 K HN 0.070 nan 8.250 nan 0.000 0.474 21 I N 1.478 121.915 120.570 -0.221 0.000 2.396 21 I HA 0.165 4.335 4.170 0.000 0.000 0.292 21 I C 0.494 176.512 176.117 -0.165 0.000 0.999 21 I CA -0.551 60.576 61.300 -0.288 0.000 1.310 21 I CB 1.208 38.819 38.000 -0.648 0.000 1.404 21 I HN -0.031 nan 8.210 nan 0.000 0.496 22 K N 4.651 124.982 120.400 -0.115 0.000 2.494 22 K HA -0.051 4.269 4.320 0.000 0.000 0.273 22 K C 1.301 177.879 176.600 -0.037 0.000 0.970 22 K CA -0.086 56.166 56.287 -0.057 0.000 0.963 22 K CB 0.509 32.988 32.500 -0.034 0.000 0.913 22 K HN 0.458 nan 8.250 nan 0.000 0.502 23 K N 1.991 122.383 120.400 -0.015 0.000 2.057 23 K HA -0.228 4.092 4.320 0.000 0.000 0.207 23 K C 1.091 177.703 176.600 0.020 0.000 1.049 23 K CA 1.865 58.155 56.287 0.004 0.000 0.931 23 K CB 0.044 32.549 32.500 0.008 0.000 0.714 23 K HN 0.559 nan 8.250 nan 0.000 0.440 24 D N 0.518 120.928 120.400 0.018 0.000 2.213 24 D HA -0.105 4.535 4.640 0.000 0.000 0.205 24 D C 1.787 178.117 176.300 0.050 0.000 0.961 24 D CA 0.591 54.608 54.000 0.030 0.000 0.853 24 D CB 0.253 41.065 40.800 0.020 0.000 0.967 24 D HN 0.362 nan 8.370 nan 0.000 0.496 25 E N 0.070 120.298 120.200 0.045 0.000 2.028 25 E HA -0.177 4.173 4.350 0.000 0.000 0.191 25 E C 2.280 178.963 176.600 0.140 0.000 0.988 25 E CA 0.532 56.979 56.400 0.079 0.000 0.799 25 E CB -0.092 29.637 29.700 0.048 0.000 0.755 25 E HN 0.114 nan 8.360 nan 0.000 0.447 26 L N 1.795 123.076 121.223 0.097 0.000 2.042 26 L HA -0.212 4.128 4.340 0.000 0.000 0.210 26 L C 2.424 179.431 176.870 0.228 0.000 1.076 26 L CA 2.039 56.988 54.840 0.181 0.000 0.749 26 L CB -0.435 41.672 42.059 0.080 0.000 0.893 26 L HN 0.036 nan 8.230 nan 0.000 0.432 27 K N -0.674 119.810 120.400 0.140 0.000 2.063 27 K HA -0.221 4.100 4.320 0.000 0.000 0.208 27 K C 2.150 178.845 176.600 0.158 0.000 1.048 27 K CA 1.736 58.095 56.287 0.121 0.000 0.928 27 K CB -0.047 32.496 32.500 0.072 0.000 0.713 27 K HN 0.317 nan 8.250 nan 0.000 0.442 28 K N -0.326 120.167 120.400 0.155 0.000 2.116 28 K HA 0.006 4.326 4.320 0.000 0.000 0.203 28 K C 2.140 178.880 176.600 0.234 0.000 1.052 28 K CA 1.194 57.575 56.287 0.156 0.000 0.952 28 K CB 0.137 32.700 32.500 0.104 0.000 0.729 28 K HN 0.036 nan 8.250 nan 0.000 0.446 29 S N 1.537 117.421 115.700 0.308 0.000 2.402 29 S HA -0.039 4.431 4.470 0.000 0.000 0.229 29 S C 1.866 176.740 174.600 0.456 0.000 1.021 29 S CA 0.869 59.318 58.200 0.415 0.000 0.974 29 S CB -0.113 63.428 63.200 0.568 0.000 0.800 29 S HN 0.184 nan 8.310 nan 0.000 0.484 30 L N 0.481 121.947 121.223 0.406 0.000 2.093 30 L HA -0.099 4.241 4.340 0.000 0.000 0.208 30 L C 2.569 179.623 176.870 0.306 0.000 1.085 30 L CA 1.187 56.186 54.840 0.264 0.000 0.755 30 L CB -0.505 41.642 42.059 0.146 0.000 0.904 30 L HN 0.416 nan 8.230 nan 0.000 0.435 31 H N 0.116 119.292 119.070 0.176 0.000 2.462 31 H HA -0.046 4.510 4.556 0.000 0.000 0.292 31 H C 2.099 177.510 175.328 0.138 0.000 1.049 31 H CA 1.158 57.295 56.048 0.148 0.000 1.334 31 H CB 0.426 30.241 29.762 0.089 0.000 1.404 31 H HN 0.316 nan 8.280 nan 0.000 0.544 32 A N 0.557 123.530 122.820 0.254 0.000 2.024 32 A HA -0.116 4.204 4.320 0.000 0.000 0.220 32 A C 2.394 180.007 177.584 0.049 0.000 1.164 32 A CA 1.551 53.683 52.037 0.158 0.000 0.643 32 A CB -0.402 18.692 19.000 0.157 0.000 0.806 32 A HN 0.452 nan 8.150 nan 0.000 0.451 33 I N -3.945 116.627 120.570 0.002 0.000 3.300 33 I HA 0.122 4.292 4.170 0.000 0.000 0.279 33 I C 1.441 177.426 176.117 -0.221 0.000 1.172 33 I CA 0.295 61.474 61.300 -0.203 0.000 1.431 33 I CB -0.107 37.636 38.000 -0.428 0.000 1.240 33 I HN 0.140 nan 8.210 nan 0.000 0.453 34 F N 1.755 121.715 119.950 0.017 0.000 2.802 34 F HA -0.028 4.500 4.527 0.000 0.000 0.300 34 F C 2.459 178.363 175.800 0.172 0.000 1.168 34 F CA 0.573 58.724 58.000 0.252 0.000 1.433 34 F CB -0.317 38.792 39.000 0.182 0.000 1.115 34 F HN 0.064 nan 8.300 nan 0.000 0.582 35 S N 0.209 115.928 115.700 0.032 0.000 2.607 35 S HA -0.082 4.388 4.470 0.000 0.000 0.224 35 S C 1.765 176.352 174.600 -0.023 0.000 0.969 35 S CA 0.123 58.294 58.200 -0.048 0.000 0.927 35 S CB -0.490 62.664 63.200 -0.076 0.000 0.772 35 S HN 0.574 nan 8.310 nan 0.000 0.533 36 R N -0.328 120.079 120.500 -0.155 0.000 2.189 36 R HA 0.342 4.683 4.340 0.000 0.000 0.203 36 R C 1.166 177.276 176.300 -0.318 0.000 1.012 36 R CA 0.387 56.301 56.100 -0.311 0.000 1.015 36 R CB -0.795 29.190 30.300 -0.525 0.000 0.938 36 R HN 0.390 nan 8.270 nan 0.000 0.472 37 F N 1.132 121.074 119.950 -0.014 0.000 2.367 37 F HA 0.337 4.864 4.527 0.000 0.000 0.298 37 F C 1.366 177.132 175.800 -0.056 0.000 1.094 37 F CA 0.983 58.932 58.000 -0.085 0.000 1.409 37 F CB 0.135 39.011 39.000 -0.206 0.000 1.064 37 F HN 0.351 nan 8.300 nan 0.000 0.528 38 G N -0.658 108.286 108.800 0.239 0.000 2.327 38 G HA2 0.288 4.248 3.960 0.000 0.000 0.291 38 G HA3 0.288 4.248 3.960 0.000 0.000 0.291 38 G C -1.715 173.367 174.900 0.302 0.000 1.290 38 G CA -1.035 44.203 45.100 0.230 0.000 0.857 38 G HN 0.112 nan 8.290 nan 0.000 0.520 39 Q N -0.375 119.579 119.800 0.256 0.000 2.267 39 Q HA 0.675 5.015 4.340 0.000 0.000 0.255 39 Q C -0.587 175.529 176.000 0.193 0.000 0.923 39 Q CA -0.489 55.434 55.803 0.200 0.000 0.925 39 Q CB 1.689 30.514 28.738 0.145 0.000 1.195 39 Q HN 0.448 nan 8.270 nan 0.000 0.417 40 I N 4.055 124.674 120.570 0.082 0.000 2.331 40 I HA 0.055 4.225 4.170 0.000 0.000 0.292 40 I C 0.806 176.934 176.117 0.019 0.000 0.998 40 I CA -0.466 60.779 61.300 -0.092 0.000 1.267 40 I CB 1.028 38.889 38.000 -0.231 0.000 1.386 40 I HN 0.759 nan 8.210 nan 0.000 0.476 41 L N 3.778 124.984 121.223 -0.028 0.000 2.095 41 L HA 0.117 4.457 4.340 0.000 0.000 0.204 41 L C 0.400 177.267 176.870 -0.006 0.000 1.080 41 L CA 1.161 56.002 54.840 0.001 0.000 0.759 41 L CB -0.046 42.011 42.059 -0.003 0.000 0.914 41 L HN 0.648 nan 8.230 nan 0.000 0.439 42 D N -1.257 119.122 120.400 -0.035 0.000 2.836 42 D HA 0.353 4.993 4.640 0.000 0.000 0.215 42 D C -1.329 174.946 176.300 -0.041 0.000 1.255 42 D CA -0.397 53.591 54.000 -0.021 0.000 0.822 42 D CB 2.109 42.898 40.800 -0.017 0.000 1.656 42 D HN -0.151 nan 8.370 nan 0.000 0.511 43 I N 3.007 123.571 120.570 -0.011 0.000 2.330 43 I HA 0.315 4.485 4.170 0.000 0.000 0.289 43 I C -0.345 175.786 176.117 0.025 0.000 1.001 43 I CA -0.683 60.608 61.300 -0.016 0.000 1.193 43 I CB 1.375 39.373 38.000 -0.003 0.000 1.345 43 I HN 0.166 nan 8.210 nan 0.000 0.461 44 L N 7.694 128.957 121.223 0.066 0.000 2.272 44 L HA 0.542 4.882 4.340 0.000 0.000 0.289 44 L C -0.491 176.459 176.870 0.133 0.000 1.032 44 L CA -0.323 54.575 54.840 0.097 0.000 0.810 44 L CB 1.544 43.659 42.059 0.094 0.000 1.205 44 L HN 0.283 nan 8.230 nan 0.000 0.422 45 V N 2.333 122.299 119.914 0.086 0.000 2.638 45 V HA 0.660 4.780 4.120 0.000 0.000 0.306 45 V C -0.404 175.728 176.094 0.064 0.000 1.052 45 V CA -0.385 61.960 62.300 0.075 0.000 0.885 45 V CB 2.105 33.958 31.823 0.050 0.000 0.999 45 V HN 0.750 nan 8.190 nan 0.000 0.424 46 S N 3.306 119.048 115.700 0.070 0.000 2.667 46 S HA 0.738 5.208 4.470 0.000 0.000 0.292 46 S C -0.028 174.597 174.600 0.040 0.000 1.126 46 S CA -0.616 57.615 58.200 0.052 0.000 0.881 46 S CB 2.139 65.376 63.200 0.062 0.000 1.132 46 S HN 0.713 nan 8.310 nan 0.000 0.492 47 R N 0.972 121.489 120.500 0.028 0.000 2.596 47 R HA 0.310 4.650 4.340 0.000 0.000 0.369 47 R C 0.102 176.415 176.300 0.021 0.000 1.042 47 R CA 0.066 56.177 56.100 0.019 0.000 1.120 47 R CB 0.281 30.585 30.300 0.006 0.000 1.353 47 R HN 0.692 nan 8.270 nan 0.000 0.564 48 S N -0.618 115.099 115.700 0.029 0.000 2.584 48 S HA -0.022 4.448 4.470 0.000 0.000 0.270 48 S C 1.301 175.920 174.600 0.032 0.000 1.346 48 S CA -0.596 57.621 58.200 0.028 0.000 1.018 48 S CB 0.926 64.145 63.200 0.032 0.000 0.899 48 S HN 0.224 nan 8.310 nan 0.000 0.542 49 L N 1.181 122.421 121.223 0.027 0.000 2.089 49 L HA -0.120 4.220 4.340 0.000 0.000 0.213 49 L C 2.481 179.375 176.870 0.040 0.000 1.079 49 L CA 2.012 56.869 54.840 0.029 0.000 0.758 49 L CB -0.646 41.427 42.059 0.023 0.000 0.891 49 L HN 0.926 nan 8.230 nan 0.000 0.433 50 K N -1.930 118.499 120.400 0.047 0.000 2.228 50 K HA -0.024 4.296 4.320 0.000 0.000 0.202 50 K C 1.247 177.902 176.600 0.092 0.000 1.051 50 K CA 0.893 57.218 56.287 0.063 0.000 0.960 50 K CB 0.157 32.691 32.500 0.057 0.000 0.743 50 K HN 0.278 nan 8.250 nan 0.000 0.458 51 M N 1.122 120.775 119.600 0.088 0.000 2.300 51 M HA 0.098 4.578 4.480 0.000 0.000 0.313 51 M C -0.330 176.018 176.300 0.081 0.000 0.988 51 M CA -0.023 55.348 55.300 0.118 0.000 1.012 51 M CB 0.750 33.429 32.600 0.131 0.000 1.586 51 M HN 0.013 nan 8.290 nan 0.000 0.562 52 R N 0.131 120.663 120.500 0.053 0.000 2.539 52 R HA 0.508 4.848 4.340 0.000 0.000 0.275 52 R C 0.808 177.119 176.300 0.017 0.000 1.077 52 R CA 0.676 56.794 56.100 0.029 0.000 1.097 52 R CB 0.003 30.314 30.300 0.019 0.000 1.018 52 R HN 0.275 nan 8.270 nan 0.000 0.483 53 G N 1.175 109.976 108.800 0.000 0.000 2.221 53 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 53 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 53 G C -0.456 174.409 174.900 -0.058 0.000 1.041 53 G CA 0.460 45.554 45.100 -0.011 0.000 0.807 53 G HN 0.681 nan 8.290 nan 0.000 0.502 54 Q N -1.332 118.415 119.800 -0.089 0.000 2.416 54 Q HA 0.790 5.130 4.340 0.000 0.000 0.281 54 Q C -0.337 175.513 176.000 -0.250 0.000 1.067 54 Q CA -0.270 55.380 55.803 -0.254 0.000 0.809 54 Q CB 2.435 31.060 28.738 -0.188 0.000 1.418 54 Q HN 1.085 nan 8.270 nan 0.000 0.411 55 A N 1.201 123.726 122.820 -0.490 0.000 2.539 55 A HA 0.845 5.165 4.320 0.000 0.000 0.296 55 A C -1.863 175.360 177.584 -0.601 0.000 1.073 55 A CA -0.520 51.310 52.037 -0.345 0.000 0.700 55 A CB 1.102 19.960 19.000 -0.237 0.000 1.296 55 A HN 0.569 nan 8.150 nan 0.000 0.405 56 F N 1.324 121.193 119.950 -0.135 0.000 2.500 56 F HA 0.458 4.985 4.527 0.000 0.000 0.349 56 F C -0.120 175.579 175.800 -0.169 0.000 1.127 56 F CA -0.562 57.375 58.000 -0.105 0.000 0.998 56 F CB 2.160 41.148 39.000 -0.021 0.000 1.237 56 F HN 0.271 nan 8.300 nan 0.000 0.439 57 V N 5.369 125.189 119.914 -0.155 0.000 2.364 57 V HA 0.345 4.466 4.120 0.000 0.000 0.272 57 V C 0.216 176.130 176.094 -0.301 0.000 1.036 57 V CA -0.574 61.519 62.300 -0.345 0.000 0.880 57 V CB 1.134 32.549 31.823 -0.680 0.000 0.991 57 V HN 0.488 nan 8.190 nan 0.000 0.460 58 I N 5.803 126.209 120.570 -0.274 0.000 2.315 58 I HA 0.425 4.595 4.170 0.000 0.000 0.291 58 I C -0.490 175.471 176.117 -0.261 0.000 1.006 58 I CA -0.016 61.203 61.300 -0.135 0.000 1.265 58 I CB 0.750 38.728 38.000 -0.037 0.000 1.387 58 I HN 0.367 nan 8.210 nan 0.000 0.475 59 F N 4.881 124.886 119.950 0.092 0.000 2.425 59 F HA 0.354 4.881 4.527 0.000 0.000 0.331 59 F C 1.436 177.327 175.800 0.151 0.000 1.085 59 F CA -0.651 57.413 58.000 0.107 0.000 1.028 59 F CB 1.457 40.519 39.000 0.103 0.000 1.177 59 F HN 0.417 nan 8.300 nan 0.000 0.487 60 K N 0.385 120.980 120.400 0.326 0.000 2.057 60 K HA -0.069 4.252 4.320 0.000 0.000 0.207 60 K C -0.142 176.663 176.600 0.342 0.000 1.049 60 K CA 1.383 57.810 56.287 0.233 0.000 0.931 60 K CB 0.187 32.785 32.500 0.164 0.000 0.714 60 K HN 0.505 nan 8.250 nan 0.000 0.440 61 E N 0.326 120.716 120.200 0.317 0.000 2.199 61 E HA 0.070 4.420 4.350 0.000 0.000 0.269 61 E C 0.925 177.578 176.600 0.088 0.000 0.899 61 E CA -0.287 56.244 56.400 0.219 0.000 0.772 61 E CB 2.170 31.939 29.700 0.114 0.000 1.155 61 E HN -0.141 nan 8.360 nan 0.000 0.408 62 V N 1.613 121.440 119.914 -0.144 0.000 2.469 62 V HA -0.258 3.862 4.120 0.000 0.000 0.251 62 V C 2.351 178.383 176.094 -0.104 0.000 1.064 62 V CA 2.119 64.286 62.300 -0.222 0.000 1.066 62 V CB -0.498 31.099 31.823 -0.377 0.000 0.667 62 V HN 0.691 nan 8.190 nan 0.000 0.461 63 S N 0.147 115.801 115.700 -0.078 0.000 2.372 63 S HA -0.273 4.197 4.470 0.000 0.000 0.227 63 S C 2.243 176.787 174.600 -0.094 0.000 1.044 63 S CA 2.353 60.518 58.200 -0.058 0.000 1.050 63 S CB -0.332 62.851 63.200 -0.028 0.000 0.901 63 S HN 0.665 nan 8.310 nan 0.000 0.447 64 S N 0.873 116.491 115.700 -0.137 0.000 2.383 64 S HA 0.093 4.564 4.470 0.000 0.000 0.227 64 S C 2.160 176.353 174.600 -0.679 0.000 1.026 64 S CA 0.902 58.914 58.200 -0.314 0.000 0.981 64 S CB -0.512 62.519 63.200 -0.282 0.000 0.818 64 S HN 0.680 nan 8.310 nan 0.000 0.472 65 A N 1.493 124.005 122.820 -0.512 0.000 1.898 65 A HA -0.086 4.234 4.320 0.000 0.000 0.216 65 A C 2.298 179.763 177.584 -0.198 0.000 1.181 65 A CA 1.916 53.738 52.037 -0.359 0.000 0.620 65 A CB -1.284 17.787 19.000 0.119 0.000 0.819 65 A HN 0.479 nan 8.150 nan 0.000 0.442 66 T N 1.277 115.797 114.554 -0.056 0.000 2.684 66 T HA -0.156 4.194 4.350 0.000 0.000 0.267 66 T C 1.733 176.349 174.700 -0.140 0.000 1.036 66 T CA 1.505 63.611 62.100 0.011 0.000 1.148 66 T CB -0.468 68.437 68.868 0.062 0.000 0.863 66 T HN 0.584 nan 8.240 nan 0.000 0.436 67 N N 1.832 120.419 118.700 -0.189 0.000 2.188 67 N HA -0.003 4.737 4.740 0.000 0.000 0.184 67 N C 2.223 177.414 175.510 -0.531 0.000 1.018 67 N CA 1.213 54.153 53.050 -0.183 0.000 0.858 67 N CB -0.515 37.986 38.487 0.023 0.000 0.989 67 N HN 0.438 nan 8.380 nan 0.000 0.426 68 A N 1.934 124.179 122.820 -0.958 0.000 1.877 68 A HA -0.075 4.245 4.320 0.000 0.000 0.216 68 A C 2.350 179.626 177.584 -0.513 0.000 1.186 68 A CA 0.879 52.140 52.037 -1.293 0.000 0.620 68 A CB -0.837 17.705 19.000 -0.763 0.000 0.822 68 A HN 0.257 nan 8.150 nan 0.000 0.443 69 L N -0.729 120.282 121.223 -0.353 0.000 2.017 69 L HA -0.205 4.135 4.340 0.000 0.000 0.208 69 L C 2.795 179.544 176.870 -0.201 0.000 1.073 69 L CA 1.639 56.315 54.840 -0.274 0.000 0.745 69 L CB -0.259 41.544 42.059 -0.426 0.000 0.894 69 L HN 0.346 nan 8.230 nan 0.000 0.432 70 R N -1.008 119.381 120.500 -0.185 0.000 2.066 70 R HA -0.085 4.255 4.340 0.000 0.000 0.232 70 R C 2.303 178.562 176.300 -0.068 0.000 1.131 70 R CA 1.653 57.693 56.100 -0.100 0.000 0.955 70 R CB -0.446 29.816 30.300 -0.064 0.000 0.851 70 R HN 0.380 nan 8.270 nan 0.000 0.432 71 S N 0.541 116.192 115.700 -0.082 0.000 2.371 71 S HA 0.000 4.470 4.470 0.000 0.000 0.224 71 S C 1.753 176.341 174.600 -0.020 0.000 1.029 71 S CA 0.963 59.166 58.200 0.005 0.000 0.978 71 S CB 0.081 63.391 63.200 0.183 0.000 0.833 71 S HN 0.161 nan 8.310 nan 0.000 0.466 72 M N 1.110 120.639 119.600 -0.118 0.000 2.561 72 M HA 0.266 4.746 4.480 0.000 0.000 0.238 72 M C 0.582 176.896 176.300 0.023 0.000 1.131 72 M CA 0.087 55.309 55.300 -0.130 0.000 1.046 72 M CB -1.359 31.040 32.600 -0.336 0.000 1.532 72 M HN 0.203 nan 8.290 nan 0.000 0.497 73 Q N 1.164 120.968 119.800 0.008 0.000 2.286 73 Q HA 0.305 4.645 4.340 0.000 0.000 0.290 73 Q C 1.159 177.208 176.000 0.081 0.000 1.049 73 Q CA 1.678 57.499 55.803 0.030 0.000 0.923 73 Q CB 0.090 28.824 28.738 -0.007 0.000 1.183 73 Q HN 0.668 nan 8.270 nan 0.000 0.383 74 G N 3.500 112.354 108.800 0.089 0.000 2.168 74 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 74 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 74 G C -0.102 174.871 174.900 0.122 0.000 0.977 74 G CA 0.121 45.273 45.100 0.087 0.000 0.659 74 G HN 0.665 nan 8.290 nan 0.000 0.533 75 F N 2.519 122.480 119.950 0.018 0.000 2.541 75 F HA 0.485 5.012 4.527 0.000 0.000 0.378 75 F C -1.608 174.242 175.800 0.083 0.000 1.068 75 F CA -1.845 56.171 58.000 0.028 0.000 1.199 75 F CB 0.922 39.916 39.000 -0.011 0.000 1.091 75 F HN -0.043 nan 8.300 nan 0.000 0.555 76 P HA 0.062 nan 4.420 nan 0.000 0.270 76 P C -1.290 175.895 177.300 -0.192 0.000 1.242 76 P CA 0.348 63.284 63.100 -0.274 0.000 0.768 76 P CB 0.175 31.684 31.700 -0.319 0.000 0.820 77 F N 5.407 125.322 119.950 -0.059 0.000 2.745 77 F HA 0.316 4.844 4.527 0.000 0.000 0.343 77 F C -0.631 175.256 175.800 0.145 0.000 1.196 77 F CA -0.765 57.278 58.000 0.073 0.000 1.021 77 F CB 0.569 39.742 39.000 0.288 0.000 1.297 77 F HN 0.263 nan 8.300 nan 0.000 0.486 78 Y N 4.477 124.568 120.300 -0.350 0.000 3.389 78 Y HA -0.273 4.278 4.550 0.000 0.000 0.213 78 Y C 0.670 176.497 175.900 -0.122 0.000 1.272 78 Y CA 1.178 59.111 58.100 -0.278 0.000 1.444 78 Y CB -2.060 36.187 38.460 -0.355 0.000 1.445 78 Y HN 0.767 nan 8.280 nan 0.000 0.583 79 D N -2.141 118.260 120.400 0.003 0.000 3.090 79 D HA -0.198 4.442 4.640 0.000 0.000 0.215 79 D C -0.047 176.269 176.300 0.028 0.000 1.140 79 D CA 1.502 55.505 54.000 0.004 0.000 0.937 79 D CB -0.537 40.269 40.800 0.011 0.000 1.108 79 D HN 0.558 nan 8.370 nan 0.000 0.420 80 K N 0.209 120.649 120.400 0.066 0.000 2.507 80 K HA 0.341 4.661 4.320 0.000 0.000 0.251 80 K C -2.785 173.882 176.600 0.112 0.000 0.943 80 K CA -1.889 54.450 56.287 0.086 0.000 0.794 80 K CB 2.653 35.218 32.500 0.109 0.000 1.188 80 K HN -0.176 nan 8.250 nan 0.000 0.428 81 P HA 0.025 nan 4.420 nan 0.000 0.266 81 P C -0.468 176.898 177.300 0.110 0.000 1.215 81 P CA 0.179 63.324 63.100 0.075 0.000 0.763 81 P CB 0.428 32.151 31.700 0.039 0.000 0.806 82 M N 3.399 123.094 119.600 0.158 0.000 2.238 82 M HA 0.149 4.629 4.480 0.000 0.000 0.347 82 M C 1.037 177.380 176.300 0.072 0.000 1.173 82 M CA 0.574 55.952 55.300 0.131 0.000 1.147 82 M CB 0.539 33.235 32.600 0.160 0.000 1.547 82 M HN 0.218 nan 8.290 nan 0.000 0.455 83 R N 3.742 124.261 120.500 0.032 0.000 2.343 83 R HA 0.641 4.981 4.340 0.000 0.000 0.320 83 R C -1.637 174.650 176.300 -0.021 0.000 0.956 83 R CA -0.389 55.720 56.100 0.015 0.000 0.836 83 R CB 0.802 31.120 30.300 0.029 0.000 1.151 83 R HN 0.720 nan 8.270 nan 0.000 0.450 84 I N 3.740 124.293 120.570 -0.029 0.000 2.474 84 I HA 0.338 4.508 4.170 0.000 0.000 0.294 84 I C -0.131 175.941 176.117 -0.076 0.000 1.005 84 I CA -0.723 60.533 61.300 -0.073 0.000 1.113 84 I CB 2.150 40.094 38.000 -0.093 0.000 1.289 84 I HN 0.528 nan 8.210 nan 0.000 0.436 85 Q N 3.481 123.259 119.800 -0.037 0.000 2.587 85 Q HA 0.505 4.845 4.340 0.000 0.000 0.293 85 Q C -1.635 174.307 176.000 -0.097 0.000 1.083 85 Q CA -1.025 54.749 55.803 -0.048 0.000 0.792 85 Q CB 2.479 31.273 28.738 0.093 0.000 1.484 85 Q HN 0.364 nan 8.270 nan 0.000 0.446 86 Y N 0.425 120.762 120.300 0.061 0.000 2.299 86 Y HA 0.367 4.917 4.550 0.000 0.000 0.326 86 Y C 0.396 176.354 175.900 0.098 0.000 1.164 86 Y CA -0.540 57.601 58.100 0.068 0.000 1.234 86 Y CB 0.871 39.352 38.460 0.036 0.000 1.219 86 Y HN 0.620 nan 8.280 nan 0.000 0.497 87 A N 2.690 125.706 122.820 0.327 0.000 2.520 87 A HA 0.378 4.698 4.320 0.000 0.000 0.245 87 A C 1.517 179.213 177.584 0.185 0.000 1.072 87 A CA 0.146 52.358 52.037 0.291 0.000 0.761 87 A CB -0.133 19.079 19.000 0.353 0.000 1.004 87 A HN 1.007 nan 8.150 nan 0.000 0.499 88 K N 1.785 122.255 120.400 0.117 0.000 2.063 88 K HA -0.006 4.314 4.320 0.000 0.000 0.208 88 K C 1.039 177.671 176.600 0.055 0.000 1.048 88 K CA 2.189 58.512 56.287 0.061 0.000 0.928 88 K CB -1.108 31.403 32.500 0.018 0.000 0.713 88 K HN 1.427 nan 8.250 nan 0.000 0.442 89 T N -1.399 113.192 114.554 0.062 0.000 2.908 89 T HA 0.489 4.839 4.350 0.000 0.000 0.290 89 T C -1.026 173.707 174.700 0.054 0.000 1.034 89 T CA -0.896 61.228 62.100 0.041 0.000 1.010 89 T CB 1.648 70.525 68.868 0.015 0.000 1.068 89 T HN 0.189 nan 8.240 nan 0.000 0.481 90 D N 1.775 122.203 120.400 0.047 0.000 2.472 90 D HA 0.224 4.864 4.640 0.000 0.000 0.237 90 D C 0.379 176.694 176.300 0.024 0.000 1.141 90 D CA 0.463 54.497 54.000 0.057 0.000 0.875 90 D CB 0.672 41.500 40.800 0.047 0.000 1.192 90 D HN 0.516 nan 8.370 nan 0.000 0.450 91 S N 0.948 116.664 115.700 0.027 0.000 2.585 91 S HA 0.006 4.476 4.470 0.000 0.000 0.273 91 S C 0.907 175.486 174.600 -0.035 0.000 1.339 91 S CA -0.719 57.473 58.200 -0.013 0.000 1.028 91 S CB 0.925 64.126 63.200 0.001 0.000 0.906 91 S HN 0.330 nan 8.310 nan 0.000 0.528 92 D N 1.506 121.876 120.400 -0.050 0.000 2.097 92 D HA -0.085 4.555 4.640 0.000 0.000 0.195 92 D C 1.667 177.940 176.300 -0.045 0.000 0.989 92 D CA 0.893 54.865 54.000 -0.046 0.000 0.827 92 D CB -0.169 40.600 40.800 -0.051 0.000 0.966 92 D HN 0.527 nan 8.370 nan 0.000 0.456 93 I N 0.269 120.811 120.570 -0.046 0.000 2.567 93 I HA -0.204 3.966 4.170 0.000 0.000 0.257 93 I C 1.374 177.453 176.117 -0.064 0.000 1.184 93 I CA 0.701 61.973 61.300 -0.046 0.000 1.451 93 I CB 0.236 38.213 38.000 -0.038 0.000 1.089 93 I HN -0.063 nan 8.210 nan 0.000 0.441 94 I N 0.507 121.029 120.570 -0.080 0.000 2.512 94 I HA -0.018 4.152 4.170 0.000 0.000 0.247 94 I C 2.732 178.789 176.117 -0.101 0.000 1.094 94 I CA 1.336 62.553 61.300 -0.138 0.000 1.427 94 I CB -1.787 36.097 38.000 -0.193 0.000 1.149 94 I HN 0.172 nan 8.210 nan 0.000 0.438 95 A N 1.362 124.146 122.820 -0.060 0.000 1.877 95 A HA -0.096 4.225 4.320 0.000 0.000 0.216 95 A C 1.866 179.429 177.584 -0.035 0.000 1.186 95 A CA 1.947 53.961 52.037 -0.038 0.000 0.620 95 A CB -0.909 18.077 19.000 -0.023 0.000 0.822 95 A HN 0.397 nan 8.150 nan 0.000 0.443 96 K N 0.000 120.379 120.400 -0.035 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543