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 2nz1_1_Y DATA FIRST_RESID 8 DATA SEQUENCE PVTccYNFTN RKISVQRLAS YRRITSSKcP KEAVIFKTIV AKEIcADPKQ DATA SEQUENCE KWVQDSIDHL DKQT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.309 177.300 0.015 0.000 1.155 8 P CA 0.000 63.107 63.100 0.012 0.000 0.800 8 P CB 0.000 31.705 31.700 0.009 0.000 0.726 9 V N 1.053 120.978 119.914 0.019 0.000 2.427 9 V HA 0.650 4.771 4.120 0.002 0.000 0.286 9 V C 0.620 176.736 176.094 0.038 0.000 1.034 9 V CA -0.056 62.257 62.300 0.022 0.000 0.893 9 V CB 1.822 33.655 31.823 0.017 0.000 0.982 9 V HN 0.562 nan 8.190 nan 0.000 0.452 10 T N 1.500 116.077 114.554 0.037 0.000 2.855 10 T HA 0.708 5.059 4.350 0.002 0.000 0.281 10 T C -0.422 174.311 174.700 0.054 0.000 1.007 10 T CA -0.585 61.552 62.100 0.061 0.000 1.009 10 T CB 1.335 70.236 68.868 0.055 0.000 0.983 10 T HN 0.635 nan 8.240 nan 0.000 0.455 11 c N 0.990 119.649 118.600 0.098 0.000 2.973 11 c HA 0.771 5.343 4.570 0.002 0.000 0.329 11 c C 0.032 174.105 174.090 -0.028 0.000 1.327 11 c CA -0.754 55.564 56.329 -0.019 0.000 1.632 11 c CB 1.551 43.966 42.510 -0.158 0.000 2.098 11 c HN 1.069 nan 8.230 nan 0.000 0.469 12 c N 0.895 119.360 118.600 -0.225 0.000 2.322 12 c HA 0.489 5.060 4.570 0.002 0.000 0.324 12 c C 0.204 173.996 174.090 -0.497 0.000 1.284 12 c CA -0.206 56.007 56.329 -0.193 0.000 1.606 12 c CB -0.849 41.602 42.510 -0.098 0.000 2.251 12 c HN 0.970 nan 8.230 nan 0.000 0.502 13 Y N 0.869 121.050 120.300 -0.198 0.000 2.483 13 Y HA 0.268 4.819 4.550 0.002 0.000 0.258 13 Y C 1.062 176.763 175.900 -0.331 0.000 1.083 13 Y CA 0.195 58.164 58.100 -0.219 0.000 1.283 13 Y CB 0.261 38.650 38.460 -0.119 0.000 1.178 13 Y HN 0.588 nan 8.280 nan 0.000 0.515 14 N N -0.390 118.168 118.700 -0.237 0.000 2.277 14 N HA 0.298 5.040 4.740 0.002 0.000 0.286 14 N C -1.749 173.571 175.510 -0.316 0.000 1.140 14 N CA -0.441 52.443 53.050 -0.277 0.000 0.799 14 N CB 2.000 40.456 38.487 -0.052 0.000 1.596 14 N HN -0.184 nan 8.380 nan 0.000 0.473 15 F N 0.041 120.047 119.950 0.094 0.000 2.458 15 F HA 0.346 4.873 4.527 0.001 0.000 0.330 15 F C 1.422 177.309 175.800 0.145 0.000 1.082 15 F CA -0.670 57.401 58.000 0.119 0.000 0.995 15 F CB 1.362 40.426 39.000 0.108 0.000 1.170 15 F HN 0.164 nan 8.300 nan 0.000 0.478 16 T N 1.613 116.403 114.554 0.394 0.000 2.851 16 T HA 0.136 4.487 4.350 0.002 0.000 0.298 16 T C 0.788 175.678 174.700 0.318 0.000 0.977 16 T CA -0.387 61.886 62.100 0.289 0.000 1.126 16 T CB 0.121 69.152 68.868 0.271 0.000 0.916 16 T HN 0.544 nan 8.240 nan 0.000 0.529 17 N N 3.937 122.754 118.700 0.196 0.000 2.280 17 N HA 0.099 4.841 4.740 0.002 0.000 0.192 17 N C -0.047 175.476 175.510 0.022 0.000 1.109 17 N CA 0.125 53.277 53.050 0.170 0.000 0.855 17 N CB 0.411 38.972 38.487 0.124 0.000 0.974 17 N HN 0.532 nan 8.380 nan 0.000 0.482 18 R N 1.241 121.705 120.500 -0.060 0.000 2.295 18 R HA 0.225 4.566 4.340 0.002 0.000 0.324 18 R C 0.300 176.247 176.300 -0.588 0.000 0.968 18 R CA -0.560 55.391 56.100 -0.249 0.000 0.837 18 R CB 1.933 32.145 30.300 -0.147 0.000 1.133 18 R HN -0.014 nan 8.270 nan 0.000 0.450 19 K N 2.942 122.754 120.400 -0.980 0.000 2.440 19 K HA 0.040 4.361 4.320 0.002 0.000 0.270 19 K C -0.325 175.751 176.600 -0.873 0.000 0.980 19 K CA 0.127 55.435 56.287 -1.631 0.000 0.953 19 K CB 0.538 32.355 32.500 -1.139 0.000 0.925 19 K HN 0.383 nan 8.250 nan 0.000 0.497 20 I N 2.572 122.682 120.570 -0.766 0.000 2.406 20 I HA 0.042 4.213 4.170 0.002 0.000 0.290 20 I C 0.248 176.216 176.117 -0.249 0.000 0.999 20 I CA -0.417 60.680 61.300 -0.338 0.000 1.124 20 I CB 1.144 39.023 38.000 -0.202 0.000 1.289 20 I HN 0.642 nan 8.210 nan 0.000 0.441 21 S N 4.350 119.939 115.700 -0.185 0.000 2.626 21 S HA 0.031 4.502 4.470 0.002 0.000 0.303 21 S C 1.591 176.114 174.600 -0.128 0.000 1.256 21 S CA -0.254 57.860 58.200 -0.144 0.000 1.069 21 S CB 0.464 63.601 63.200 -0.105 0.000 0.807 21 S HN 0.505 nan 8.310 nan 0.000 0.500 22 V N 3.764 123.588 119.914 -0.150 0.000 2.688 22 V HA -0.108 4.013 4.120 0.002 0.000 0.256 22 V C 1.882 177.922 176.094 -0.089 0.000 1.084 22 V CA 1.400 63.598 62.300 -0.170 0.000 1.103 22 V CB -0.731 30.859 31.823 -0.388 0.000 0.688 22 V HN 0.840 nan 8.190 nan 0.000 0.480 23 Q N 0.463 120.221 119.800 -0.070 0.000 2.444 23 Q HA 0.124 4.465 4.340 0.002 0.000 0.206 23 Q C 1.831 177.836 176.000 0.008 0.000 0.948 23 Q CA 0.699 56.496 55.803 -0.009 0.000 0.946 23 Q CB 0.106 28.834 28.738 -0.018 0.000 1.027 23 Q HN 0.711 nan 8.270 nan 0.000 0.513 24 R N -0.463 120.032 120.500 -0.008 0.000 2.476 24 R HA 0.311 4.652 4.340 0.002 0.000 0.276 24 R C -0.119 176.199 176.300 0.030 0.000 0.941 24 R CA -0.107 55.997 56.100 0.007 0.000 1.088 24 R CB 0.809 31.100 30.300 -0.014 0.000 1.216 24 R HN 0.046 nan 8.270 nan 0.000 0.533 25 L N 0.294 121.542 121.223 0.041 0.000 2.275 25 L HA 0.373 4.715 4.340 0.002 0.000 0.288 25 L C 0.967 177.924 176.870 0.145 0.000 1.046 25 L CA -0.361 54.536 54.840 0.094 0.000 0.805 25 L CB 1.711 43.804 42.059 0.058 0.000 1.193 25 L HN 0.066 nan 8.230 nan 0.000 0.426 26 A N 2.486 125.401 122.820 0.158 0.000 1.901 26 A HA 0.225 4.547 4.320 0.002 0.000 0.210 26 A C 0.948 178.639 177.584 0.179 0.000 1.208 26 A CA 1.081 53.203 52.037 0.142 0.000 0.644 26 A CB 0.138 19.203 19.000 0.107 0.000 0.863 26 A HN 0.731 nan 8.150 nan 0.000 0.454 27 S N -3.018 112.822 115.700 0.234 0.000 2.800 27 S HA 0.654 5.125 4.470 0.002 0.000 0.293 27 S C -0.848 173.985 174.600 0.389 0.000 1.209 27 S CA -0.038 58.321 58.200 0.264 0.000 0.884 27 S CB 0.669 63.935 63.200 0.110 0.000 1.244 27 S HN 1.564 nan 8.310 nan 0.000 0.540 28 Y N -1.026 119.315 120.300 0.069 0.000 2.662 28 Y HA 0.800 5.352 4.550 0.002 0.000 0.334 28 Y C -1.288 174.565 175.900 -0.078 0.000 1.185 28 Y CA -1.134 56.939 58.100 -0.045 0.000 1.074 28 Y CB 0.683 39.036 38.460 -0.178 0.000 1.330 28 Y HN 1.194 nan 8.280 nan 0.000 0.458 29 R N 1.694 122.015 120.500 -0.297 0.000 2.764 29 R HA 0.780 5.122 4.340 0.002 0.000 0.270 29 R C -1.690 174.532 176.300 -0.130 0.000 1.014 29 R CA -1.342 54.559 56.100 -0.331 0.000 0.904 29 R CB 2.229 32.409 30.300 -0.200 0.000 1.236 29 R HN 0.871 nan 8.270 nan 0.000 0.466 30 R N 0.814 121.252 120.500 -0.104 0.000 2.668 30 R HA 0.465 4.806 4.340 0.002 0.000 0.279 30 R C -0.143 176.129 176.300 -0.047 0.000 0.976 30 R CA -0.872 55.199 56.100 -0.049 0.000 0.978 30 R CB 1.522 31.806 30.300 -0.026 0.000 1.133 30 R HN 0.445 nan 8.270 nan 0.000 0.484 31 I N 1.740 122.291 120.570 -0.032 0.000 2.556 31 I HA -0.043 4.129 4.170 0.002 0.000 0.284 31 I C 1.307 177.407 176.117 -0.030 0.000 1.114 31 I CA 0.647 61.930 61.300 -0.029 0.000 1.418 31 I CB 1.059 39.044 38.000 -0.025 0.000 1.394 31 I HN 0.870 nan 8.210 nan 0.000 0.552 32 T N -0.220 114.316 114.554 -0.030 0.000 2.969 32 T HA 0.050 4.401 4.350 0.002 0.000 0.258 32 T C 0.738 175.424 174.700 -0.023 0.000 0.962 32 T CA -0.257 61.827 62.100 -0.027 0.000 0.903 32 T CB 0.247 69.097 68.868 -0.029 0.000 1.177 32 T HN 0.440 nan 8.240 nan 0.000 0.511 33 S N 2.445 118.132 115.700 -0.022 0.000 2.533 33 S HA 0.263 4.734 4.470 0.002 0.000 0.282 33 S C 1.635 176.224 174.600 -0.019 0.000 1.304 33 S CA 0.142 58.332 58.200 -0.018 0.000 1.063 33 S CB 0.573 63.764 63.200 -0.014 0.000 0.881 33 S HN 0.581 nan 8.310 nan 0.000 0.493 34 S N 4.617 120.309 115.700 -0.014 0.000 2.500 34 S HA -0.032 4.439 4.470 0.002 0.000 0.239 34 S C 1.380 175.973 174.600 -0.011 0.000 0.989 34 S CA 0.588 58.781 58.200 -0.013 0.000 0.951 34 S CB -0.218 62.977 63.200 -0.008 0.000 0.759 34 S HN 0.800 nan 8.310 nan 0.000 0.523 35 K N 0.060 120.455 120.400 -0.009 0.000 2.296 35 K HA 0.133 4.454 4.320 0.002 0.000 0.200 35 K C 0.223 176.815 176.600 -0.012 0.000 1.048 35 K CA 0.201 56.487 56.287 -0.001 0.000 0.966 35 K CB -0.196 32.310 32.500 0.010 0.000 0.754 35 K HN 0.402 nan 8.250 nan 0.000 0.466 36 c N 2.147 120.725 118.600 -0.037 0.000 2.536 36 c HA 0.142 4.713 4.570 0.002 0.000 0.396 36 c C -0.345 173.685 174.090 -0.099 0.000 1.279 36 c CA -1.381 54.895 56.329 -0.089 0.000 2.148 36 c CB 0.983 43.436 42.510 -0.096 0.000 2.584 36 c HN 0.385 nan 8.230 nan 0.000 0.579 37 P HA 0.034 nan 4.420 nan 0.000 0.228 37 P C -0.125 177.113 177.300 -0.103 0.000 1.166 37 P CA 0.977 64.003 63.100 -0.124 0.000 0.812 37 P CB 0.575 32.190 31.700 -0.143 0.000 0.857 38 K N 0.487 120.806 120.400 -0.136 0.000 2.318 38 K HA 0.300 4.622 4.320 0.002 0.000 0.249 38 K C -0.202 176.419 176.600 0.035 0.000 0.942 38 K CA -0.745 55.526 56.287 -0.028 0.000 0.808 38 K CB 2.336 34.814 32.500 -0.038 0.000 1.189 38 K HN -0.092 nan 8.250 nan 0.000 0.428 39 E N 1.523 121.773 120.200 0.084 0.000 2.384 39 E HA 0.318 4.669 4.350 0.002 0.000 0.266 39 E C -1.290 175.389 176.600 0.132 0.000 1.012 39 E CA -0.241 56.192 56.400 0.055 0.000 0.901 39 E CB 0.734 30.441 29.700 0.011 0.000 0.967 39 E HN 0.622 nan 8.360 nan 0.000 0.435 40 A N 3.457 126.322 122.820 0.075 0.000 2.594 40 A HA 0.412 4.733 4.320 0.002 0.000 0.296 40 A C -1.492 176.090 177.584 -0.004 0.000 1.061 40 A CA -0.722 51.390 52.037 0.124 0.000 0.689 40 A CB 1.652 20.830 19.000 0.297 0.000 1.280 40 A HN 0.400 nan 8.150 nan 0.000 0.406 41 V N 2.312 122.177 119.914 -0.082 0.000 2.394 41 V HA 0.433 4.554 4.120 0.002 0.000 0.282 41 V C -0.335 175.630 176.094 -0.216 0.000 1.031 41 V CA -0.119 62.048 62.300 -0.222 0.000 0.881 41 V CB 1.251 32.789 31.823 -0.475 0.000 0.982 41 V HN 0.641 nan 8.190 nan 0.000 0.451 42 I N 5.727 126.190 120.570 -0.179 0.000 2.359 42 I HA 0.378 4.549 4.170 0.002 0.000 0.284 42 I C -0.625 175.446 176.117 -0.076 0.000 1.018 42 I CA -0.182 61.078 61.300 -0.068 0.000 1.173 42 I CB 0.870 38.871 38.000 0.002 0.000 1.326 42 I HN 0.393 nan 8.210 nan 0.000 0.462 43 F N 5.764 125.810 119.950 0.159 0.000 2.389 43 F HA 0.373 4.901 4.527 0.002 0.000 0.337 43 F C 0.609 176.491 175.800 0.138 0.000 1.112 43 F CA -0.307 57.796 58.000 0.173 0.000 1.192 43 F CB 0.785 39.892 39.000 0.177 0.000 1.185 43 F HN 0.297 nan 8.300 nan 0.000 0.552 44 K N 1.846 122.450 120.400 0.341 0.000 2.376 44 K HA 0.394 4.715 4.320 0.002 0.000 0.257 44 K C -0.398 176.320 176.600 0.197 0.000 0.939 44 K CA -0.550 55.862 56.287 0.208 0.000 0.809 44 K CB 1.254 33.840 32.500 0.144 0.000 1.121 44 K HN 0.822 nan 8.250 nan 0.000 0.425 45 T N 0.480 115.122 114.554 0.146 0.000 2.824 45 T HA 0.212 4.564 4.350 0.002 0.000 0.277 45 T C 1.753 176.504 174.700 0.085 0.000 0.975 45 T CA -0.709 61.456 62.100 0.109 0.000 0.966 45 T CB 0.438 69.355 68.868 0.081 0.000 1.054 45 T HN 0.645 nan 8.240 nan 0.000 0.533 46 I N -1.210 119.400 120.570 0.067 0.000 2.700 46 I HA 0.033 4.204 4.170 0.002 0.000 0.261 46 I C 1.103 177.247 176.117 0.045 0.000 1.219 46 I CA 0.732 62.065 61.300 0.054 0.000 1.463 46 I CB -0.470 37.556 38.000 0.044 0.000 1.092 46 I HN 0.327 nan 8.210 nan 0.000 0.452 47 V N 1.571 121.513 119.914 0.046 0.000 3.444 47 V HA 0.432 4.553 4.120 0.002 0.000 0.308 47 V C 1.520 177.640 176.094 0.043 0.000 1.371 47 V CA 0.333 62.656 62.300 0.038 0.000 1.141 47 V CB -0.729 31.114 31.823 0.033 0.000 1.037 47 V HN 0.650 nan 8.190 nan 0.000 0.433 48 A N -0.079 122.773 122.820 0.053 0.000 2.860 48 A HA -0.259 4.062 4.320 0.002 0.000 0.267 48 A C 0.504 178.124 177.584 0.060 0.000 1.421 48 A CA 1.329 53.399 52.037 0.056 0.000 0.831 48 A CB -1.971 17.055 19.000 0.043 0.000 1.041 48 A HN 0.565 nan 8.150 nan 0.000 0.623 49 K N 0.173 120.615 120.400 0.069 0.000 2.110 49 K HA 0.507 4.828 4.320 0.002 0.000 0.263 49 K C 0.047 176.707 176.600 0.101 0.000 0.975 49 K CA -0.453 55.878 56.287 0.073 0.000 0.895 49 K CB 1.056 33.595 32.500 0.065 0.000 1.060 49 K HN 0.567 nan 8.250 nan 0.000 0.448 50 E N 2.372 122.632 120.200 0.101 0.000 2.204 50 E HA 0.385 4.736 4.350 0.002 0.000 0.276 50 E C -0.564 176.125 176.600 0.149 0.000 0.974 50 E CA -0.715 55.762 56.400 0.128 0.000 0.815 50 E CB 1.332 31.092 29.700 0.100 0.000 1.119 50 E HN 0.200 nan 8.360 nan 0.000 0.393 51 I N 1.828 122.523 120.570 0.208 0.000 2.619 51 I HA 0.181 4.352 4.170 0.002 0.000 0.292 51 I C -0.443 175.843 176.117 0.281 0.000 1.100 51 I CA -0.787 60.654 61.300 0.236 0.000 1.043 51 I CB 1.597 39.757 38.000 0.268 0.000 1.239 51 I HN 0.630 nan 8.210 nan 0.000 0.420 52 c N 5.086 123.837 118.600 0.251 0.000 2.514 52 c HA 0.781 5.352 4.570 0.002 0.000 0.392 52 c C 0.755 175.100 174.090 0.424 0.000 1.294 52 c CA -0.260 56.236 56.329 0.278 0.000 1.957 52 c CB 0.046 42.676 42.510 0.201 0.000 2.541 52 c HN 0.839 nan 8.230 nan 0.000 0.569 53 A N 2.499 125.535 122.820 0.361 0.000 2.401 53 A HA 0.618 4.939 4.320 0.002 0.000 0.310 53 A C -0.789 176.708 177.584 -0.145 0.000 1.075 53 A CA -0.342 51.849 52.037 0.257 0.000 0.746 53 A CB 0.800 19.952 19.000 0.253 0.000 1.277 53 A HN 0.793 nan 8.150 nan 0.000 0.425 54 D N 2.014 122.112 120.400 -0.503 0.000 2.339 54 D HA 0.279 4.920 4.640 0.002 0.000 0.256 54 D C -1.688 174.271 176.300 -0.569 0.000 1.214 54 D CA -1.516 51.879 54.000 -1.008 0.000 0.877 54 D CB 1.369 41.664 40.800 -0.842 0.000 1.111 54 D HN 0.094 nan 8.370 nan 0.000 0.478 55 P HA -0.105 nan 4.420 nan 0.000 0.221 55 P C 0.936 178.072 177.300 -0.273 0.000 1.145 55 P CA 1.112 64.020 63.100 -0.319 0.000 0.795 55 P CB 0.334 31.897 31.700 -0.228 0.000 0.775 56 K N -0.699 119.536 120.400 -0.275 0.000 2.148 56 K HA -0.063 4.259 4.320 0.002 0.000 0.204 56 K C 0.956 177.453 176.600 -0.172 0.000 1.050 56 K CA 0.684 56.857 56.287 -0.190 0.000 0.942 56 K CB -0.195 32.209 32.500 -0.159 0.000 0.724 56 K HN 0.387 nan 8.250 nan 0.000 0.446 57 Q N 1.088 120.754 119.800 -0.224 0.000 2.352 57 Q HA -0.002 4.339 4.340 0.002 0.000 0.260 57 Q C 0.849 176.724 176.000 -0.209 0.000 0.976 57 Q CA 0.138 55.835 55.803 -0.176 0.000 0.881 57 Q CB 1.154 29.791 28.738 -0.168 0.000 1.235 57 Q HN 0.074 nan 8.270 nan 0.000 0.419 58 K N 3.066 123.424 120.400 -0.071 0.000 2.057 58 K HA -0.133 4.188 4.320 0.002 0.000 0.206 58 K C 1.802 178.388 176.600 -0.023 0.000 1.050 58 K CA 1.416 57.678 56.287 -0.041 0.000 0.935 58 K CB -0.054 32.460 32.500 0.022 0.000 0.715 58 K HN 0.837 nan 8.250 nan 0.000 0.439 59 W N 0.629 121.914 121.300 -0.026 0.000 2.364 59 W HA -0.135 4.526 4.660 0.001 0.000 0.281 59 W C 1.103 177.612 176.519 -0.018 0.000 1.219 59 W CA 0.533 57.856 57.345 -0.037 0.000 1.220 59 W CB -0.726 28.704 29.460 -0.050 0.000 1.127 59 W HN -0.129 nan 8.180 nan 0.000 0.556 60 V N 1.997 121.407 119.914 -0.840 0.000 2.346 60 V HA -0.274 3.848 4.120 0.002 0.000 0.244 60 V C 2.782 178.707 176.094 -0.281 0.000 1.037 60 V CA 2.262 64.108 62.300 -0.756 0.000 1.029 60 V CB -1.054 30.265 31.823 -0.840 0.000 0.663 60 V HN 0.134 nan 8.190 nan 0.000 0.454 61 Q N -0.123 119.531 119.800 -0.244 0.000 2.084 61 Q HA -0.218 4.124 4.340 0.002 0.000 0.202 61 Q C 2.061 178.007 176.000 -0.090 0.000 0.978 61 Q CA 1.730 57.439 55.803 -0.156 0.000 0.844 61 Q CB -0.252 28.412 28.738 -0.124 0.000 0.898 61 Q HN 0.630 nan 8.270 nan 0.000 0.426 62 D N 0.032 120.402 120.400 -0.049 0.000 2.144 62 D HA -0.093 4.548 4.640 0.002 0.000 0.199 62 D C 1.923 178.239 176.300 0.027 0.000 0.984 62 D CA 0.982 54.984 54.000 0.004 0.000 0.834 62 D CB -0.104 40.716 40.800 0.033 0.000 0.955 62 D HN 0.047 nan 8.370 nan 0.000 0.465 63 S N 0.327 116.040 115.700 0.023 0.000 2.402 63 S HA -0.072 4.399 4.470 0.002 0.000 0.229 63 S C 1.959 176.589 174.600 0.051 0.000 1.021 63 S CA 0.269 58.499 58.200 0.051 0.000 0.974 63 S CB 0.098 63.297 63.200 -0.002 0.000 0.800 63 S HN 0.185 nan 8.310 nan 0.000 0.484 64 I N 2.297 122.819 120.570 -0.079 0.000 2.315 64 I HA -0.118 4.053 4.170 0.002 0.000 0.248 64 I C 1.856 177.904 176.117 -0.115 0.000 1.117 64 I CA 1.211 62.325 61.300 -0.311 0.000 1.404 64 I CB -1.395 36.338 38.000 -0.445 0.000 1.071 64 I HN 0.214 nan 8.210 nan 0.000 0.419 65 D N -0.390 119.991 120.400 -0.032 0.000 2.097 65 D HA -0.235 4.406 4.640 0.002 0.000 0.195 65 D C 2.089 178.425 176.300 0.059 0.000 0.989 65 D CA 1.470 55.479 54.000 0.015 0.000 0.827 65 D CB -0.459 40.354 40.800 0.022 0.000 0.966 65 D HN 0.426 nan 8.370 nan 0.000 0.456 66 H N 0.845 119.914 119.070 -0.002 0.000 2.290 66 H HA -0.037 4.520 4.556 0.002 0.000 0.298 66 H C 2.170 177.522 175.328 0.041 0.000 1.087 66 H CA 1.370 57.429 56.048 0.018 0.000 1.291 66 H CB -0.430 29.343 29.762 0.018 0.000 1.369 66 H HN 0.030 nan 8.280 nan 0.000 0.492 67 L N -0.075 121.210 121.223 0.103 0.000 2.265 67 L HA -0.130 4.211 4.340 0.002 0.000 0.215 67 L C 1.569 178.494 176.870 0.091 0.000 1.117 67 L CA 1.036 55.940 54.840 0.105 0.000 0.782 67 L CB -0.187 42.022 42.059 0.250 0.000 0.914 67 L HN 0.364 nan 8.230 nan 0.000 0.441 68 D N -0.260 120.183 120.400 0.071 0.000 2.240 68 D HA -0.067 4.575 4.640 0.002 0.000 0.206 68 D C 2.128 178.436 176.300 0.012 0.000 0.963 68 D CA 0.732 54.775 54.000 0.071 0.000 0.863 68 D CB 0.201 41.048 40.800 0.079 0.000 0.973 68 D HN 0.201 nan 8.370 nan 0.000 0.501 69 K N 0.541 120.925 120.400 -0.028 0.000 2.097 69 K HA -0.122 4.199 4.320 0.002 0.000 0.205 69 K C 2.216 178.775 176.600 -0.068 0.000 1.050 69 K CA 0.966 57.225 56.287 -0.045 0.000 0.938 69 K CB 0.080 32.548 32.500 -0.053 0.000 0.718 69 K HN 0.295 nan 8.250 nan 0.000 0.442 70 Q N 0.693 120.421 119.800 -0.121 0.000 2.013 70 Q HA -0.035 4.306 4.340 0.002 0.000 0.195 70 Q C 1.197 177.170 176.000 -0.045 0.000 0.974 70 Q CA 1.129 56.869 55.803 -0.105 0.000 0.826 70 Q CB -0.974 27.660 28.738 -0.174 0.000 0.895 70 Q HN 0.144 nan 8.270 nan 0.000 0.448 71 T N 0.000 114.540 114.554 -0.024 0.000 3.816 71 T HA 0.000 4.351 4.350 0.002 0.000 0.228 71 T CA 0.000 62.102 62.100 0.003 0.000 1.349 71 T CB 0.000 68.886 68.868 0.029 0.000 0.612 71 T HN 0.000 nan 8.240 nan 0.000 0.658