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 2pi0_1_A DATA FIRST_RESID 5 DATA SEQUENCE KPRILPWLVS QLDLGQLEGV AWVNKSRTRF RIPWKHGLRX XXXXXXXGIF DATA SEQUENCE QAWAEATGAY VPGRDKPDLP TWKRNFRSAL NRKEGLRLAE DRSKDPHDPH DATA SEQUENCE KIYEFV 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.610 176.600 0.017 0.000 0.988 5 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 5 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 6 P HA 0.180 nan 4.420 nan 0.000 0.268 6 P C -0.895 176.539 177.300 0.224 0.000 1.205 6 P CA -0.355 62.834 63.100 0.148 0.000 0.771 6 P CB 0.627 32.444 31.700 0.195 0.000 0.858 7 R N 1.745 122.396 120.500 0.251 0.000 2.297 7 R HA 0.276 4.616 4.340 -0.000 0.000 0.308 7 R C 1.545 177.994 176.300 0.247 0.000 1.029 7 R CA -0.435 55.806 56.100 0.234 0.000 0.929 7 R CB 0.302 30.692 30.300 0.149 0.000 1.046 7 R HN 0.500 nan 8.270 nan 0.000 0.461 8 I N 2.701 123.312 120.570 0.067 0.000 2.113 8 I HA -0.365 3.805 4.170 -0.000 0.000 0.242 8 I C 1.225 177.337 176.117 -0.008 0.000 1.064 8 I CA 1.860 62.931 61.300 -0.382 0.000 1.320 8 I CB 0.065 37.534 38.000 -0.886 0.000 1.028 8 I HN 0.653 nan 8.210 nan 0.000 0.406 9 L N 0.561 121.809 121.223 0.042 0.000 2.005 9 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 9 L C -0.237 176.737 176.870 0.173 0.000 1.072 9 L CA 1.339 56.269 54.840 0.151 0.000 0.744 9 L CB -2.480 39.702 42.059 0.206 0.000 0.895 9 L HN 0.191 nan 8.230 nan 0.000 0.433 10 P HA -0.232 nan 4.420 nan 0.000 0.216 10 P C 1.276 178.683 177.300 0.178 0.000 1.150 10 P CA 1.475 64.650 63.100 0.126 0.000 0.843 10 P CB -0.137 31.640 31.700 0.128 0.000 0.787 11 W N 0.113 121.447 121.300 0.056 0.000 2.388 11 W HA -0.114 4.547 4.660 0.001 0.000 0.294 11 W C 1.900 178.444 176.519 0.041 0.000 1.212 11 W CA 0.737 58.137 57.345 0.092 0.000 1.271 11 W CB -0.721 28.872 29.460 0.222 0.000 1.126 11 W HN -0.162 nan 8.180 nan 0.000 0.535 12 L N 0.068 121.429 121.223 0.231 0.000 2.095 12 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 12 L C 2.216 178.960 176.870 -0.209 0.000 1.080 12 L CA 1.738 56.582 54.840 0.006 0.000 0.759 12 L CB -1.241 40.889 42.059 0.119 0.000 0.914 12 L HN -0.076 nan 8.230 nan 0.000 0.439 13 V N -0.857 119.014 119.914 -0.071 0.000 2.392 13 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 13 V C 2.784 178.847 176.094 -0.053 0.000 1.059 13 V CA 1.915 64.202 62.300 -0.022 0.000 1.051 13 V CB -0.647 31.187 31.823 0.018 0.000 0.658 13 V HN 0.642 nan 8.190 nan 0.000 0.455 14 S N -1.236 114.390 115.700 -0.123 0.000 2.383 14 S HA -0.197 4.272 4.470 -0.000 0.000 0.227 14 S C 2.010 176.442 174.600 -0.280 0.000 1.026 14 S CA 1.131 59.232 58.200 -0.166 0.000 0.981 14 S CB -0.166 62.932 63.200 -0.170 0.000 0.818 14 S HN 0.580 nan 8.310 nan 0.000 0.472 15 Q N 0.583 120.104 119.800 -0.466 0.000 2.167 15 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 15 Q C 2.153 177.947 176.000 -0.344 0.000 0.970 15 Q CA 0.944 56.457 55.803 -0.483 0.000 0.855 15 Q CB -0.403 27.917 28.738 -0.697 0.000 0.911 15 Q HN 0.530 nan 8.270 nan 0.000 0.438 16 L N 0.314 121.308 121.223 -0.382 0.000 2.127 16 L HA -0.117 4.222 4.340 -0.000 0.000 0.203 16 L C 1.826 178.579 176.870 -0.196 0.000 1.080 16 L CA 0.757 55.277 54.840 -0.533 0.000 0.768 16 L CB -0.201 41.151 42.059 -1.178 0.000 0.924 16 L HN 0.039 nan 8.230 nan 0.000 0.444 17 D N 0.193 120.672 120.400 0.132 0.000 2.144 17 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 17 D C 2.310 178.659 176.300 0.083 0.000 0.984 17 D CA 1.215 55.376 54.000 0.267 0.000 0.834 17 D CB -0.047 40.870 40.800 0.195 0.000 0.955 17 D HN 0.225 nan 8.370 nan 0.000 0.465 18 L N -0.221 120.989 121.223 -0.021 0.000 2.217 18 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 18 L C 1.598 178.438 176.870 -0.049 0.000 1.107 18 L CA 0.758 55.569 54.840 -0.049 0.000 0.783 18 L CB -0.339 41.661 42.059 -0.098 0.000 0.919 18 L HN 0.176 nan 8.230 nan 0.000 0.442 19 G N -0.191 108.567 108.800 -0.070 0.000 2.212 19 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 19 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 19 G C 0.734 175.597 174.900 -0.061 0.000 1.002 19 G CA 0.754 45.818 45.100 -0.059 0.000 0.729 19 G HN 0.495 nan 8.290 nan 0.000 0.517 20 Q N -0.996 118.756 119.800 -0.080 0.000 2.212 20 Q HA 0.568 4.908 4.340 -0.000 0.000 0.213 20 Q C 0.945 176.898 176.000 -0.079 0.000 0.874 20 Q CA 0.478 56.241 55.803 -0.067 0.000 0.965 20 Q CB 0.043 28.746 28.738 -0.058 0.000 1.074 20 Q HN 0.938 nan 8.270 nan 0.000 0.473 21 L N 0.903 122.066 121.223 -0.100 0.000 2.294 21 L HA 0.431 4.771 4.340 -0.000 0.000 0.283 21 L C 0.195 177.012 176.870 -0.088 0.000 1.015 21 L CA -0.791 53.986 54.840 -0.106 0.000 0.831 21 L CB 1.000 42.969 42.059 -0.150 0.000 1.217 21 L HN 0.066 nan 8.230 nan 0.000 0.420 22 E N 2.619 122.779 120.200 -0.067 0.000 2.868 22 E HA 0.129 4.479 4.350 -0.000 0.000 0.246 22 E C 1.381 177.952 176.600 -0.047 0.000 0.962 22 E CA 1.464 57.836 56.400 -0.046 0.000 0.955 22 E CB 0.318 29.997 29.700 -0.034 0.000 0.903 22 E HN 1.512 nan 8.360 nan 0.000 0.524 23 G N 2.300 111.084 108.800 -0.027 0.000 2.153 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 23 G C 0.167 175.063 174.900 -0.007 0.000 0.994 23 G CA 0.271 45.366 45.100 -0.009 0.000 0.698 23 G HN 0.401 nan 8.290 nan 0.000 0.521 24 V N 0.502 120.393 119.914 -0.039 0.000 2.326 24 V HA 0.831 4.951 4.120 -0.000 0.000 0.281 24 V C 0.374 176.419 176.094 -0.081 0.000 1.015 24 V CA 0.172 62.446 62.300 -0.044 0.000 0.823 24 V CB 1.088 32.846 31.823 -0.108 0.000 1.009 24 V HN 1.423 nan 8.190 nan 0.000 0.436 25 A N 4.384 127.177 122.820 -0.045 0.000 2.594 25 A HA 0.749 5.068 4.320 -0.000 0.000 0.295 25 A C -1.517 176.056 177.584 -0.018 0.000 1.071 25 A CA -0.771 51.229 52.037 -0.061 0.000 0.685 25 A CB 0.938 19.952 19.000 0.024 0.000 1.285 25 A HN 0.693 nan 8.150 nan 0.000 0.405 26 W N 0.881 122.260 121.300 0.132 0.000 2.210 26 W HA 0.415 5.076 4.660 0.000 0.000 0.330 26 W C 0.862 177.450 176.519 0.115 0.000 1.334 26 W CA 0.220 57.657 57.345 0.153 0.000 1.227 26 W CB 1.172 30.690 29.460 0.096 0.000 1.178 26 W HN 0.413 nan 8.180 nan 0.000 0.560 27 V N 3.840 123.985 119.914 0.385 0.000 3.166 27 V HA 0.176 4.296 4.120 -0.000 0.000 0.332 27 V C -0.420 175.789 176.094 0.191 0.000 1.434 27 V CA 0.140 62.569 62.300 0.214 0.000 1.121 27 V CB -0.810 31.102 31.823 0.148 0.000 1.062 27 V HN 0.627 nan 8.190 nan 0.000 0.489 28 N N -0.298 118.544 118.700 0.235 0.000 2.831 28 N HA 0.593 5.333 4.740 -0.000 0.000 0.276 28 N C 0.685 176.245 175.510 0.085 0.000 1.416 28 N CA 0.436 53.581 53.050 0.159 0.000 0.799 28 N CB 2.255 40.865 38.487 0.206 0.000 1.554 28 N HN -0.086 nan 8.380 nan 0.000 0.541 29 K N -0.804 119.614 120.400 0.029 0.000 2.286 29 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 29 K C 1.550 178.101 176.600 -0.082 0.000 1.078 29 K CA 1.266 57.539 56.287 -0.023 0.000 0.957 29 K CB -1.237 31.256 32.500 -0.010 0.000 1.018 29 K HN 0.634 nan 8.250 nan 0.000 0.484 30 S N -0.152 115.513 115.700 -0.058 0.000 2.653 30 S HA 0.207 4.677 4.470 -0.000 0.000 0.233 30 S C 1.304 175.794 174.600 -0.184 0.000 0.970 30 S CA 0.887 59.034 58.200 -0.089 0.000 0.947 30 S CB -1.094 62.086 63.200 -0.033 0.000 0.771 30 S HN 1.352 nan 8.310 nan 0.000 0.538 31 R N 0.055 120.392 120.500 -0.273 0.000 3.109 31 R HA -0.177 4.162 4.340 -0.000 0.000 0.241 31 R C 0.832 176.870 176.300 -0.437 0.000 0.882 31 R CA 1.523 57.224 56.100 -0.664 0.000 0.604 31 R CB -3.323 26.180 30.300 -1.329 0.000 1.040 31 R HN 1.194 nan 8.270 nan 0.000 0.480 32 T N -4.218 110.408 114.554 0.119 0.000 3.058 32 T HA 0.427 4.777 4.350 -0.000 0.000 0.278 32 T C 0.506 175.568 174.700 0.605 0.000 0.974 32 T CA 0.340 62.672 62.100 0.387 0.000 0.893 32 T CB 0.382 69.382 68.868 0.219 0.000 1.138 32 T HN 0.767 nan 8.240 nan 0.000 0.529 33 R N 0.674 121.544 120.500 0.617 0.000 2.686 33 R HA 0.711 5.051 4.340 -0.000 0.000 0.286 33 R C -1.789 174.905 176.300 0.658 0.000 0.969 33 R CA -1.056 55.346 56.100 0.503 0.000 0.898 33 R CB 1.622 32.083 30.300 0.268 0.000 1.183 33 R HN 0.388 nan 8.270 nan 0.000 0.456 34 F N 0.578 120.679 119.950 0.252 0.000 2.654 34 F HA 0.554 5.081 4.527 -0.001 0.000 0.308 34 F C -1.290 174.581 175.800 0.118 0.000 1.108 34 F CA -1.269 56.804 58.000 0.121 0.000 0.957 34 F CB 1.126 40.052 39.000 -0.123 0.000 1.309 34 F HN 0.421 nan 8.300 nan 0.000 0.446 35 R N 3.116 123.712 120.500 0.161 0.000 2.668 35 R HA 0.874 5.214 4.340 -0.000 0.000 0.279 35 R C -1.807 174.636 176.300 0.238 0.000 0.976 35 R CA -0.687 55.483 56.100 0.117 0.000 0.978 35 R CB 1.907 32.225 30.300 0.029 0.000 1.133 35 R HN 0.934 nan 8.270 nan 0.000 0.484 36 I N 2.774 123.528 120.570 0.308 0.000 2.607 36 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 36 I C -2.459 173.899 176.117 0.403 0.000 1.129 36 I CA -2.785 58.718 61.300 0.338 0.000 1.042 36 I CB 2.921 41.234 38.000 0.521 0.000 1.242 36 I HN 0.562 nan 8.210 nan 0.000 0.421 37 P HA 0.048 nan 4.420 nan 0.000 0.280 37 P C -0.964 176.545 177.300 0.348 0.000 1.244 37 P CA -0.191 63.070 63.100 0.268 0.000 0.784 37 P CB 0.833 32.601 31.700 0.113 0.000 0.913 38 W N 2.872 124.279 121.300 0.179 0.000 1.950 38 W HA 0.282 4.942 4.660 -0.001 0.000 0.289 38 W C -0.126 176.479 176.519 0.143 0.000 0.883 38 W CA -0.417 57.050 57.345 0.204 0.000 2.031 38 W CB 0.717 30.280 29.460 0.173 0.000 2.266 38 W HN 0.260 nan 8.180 nan 0.000 0.400 39 K N 1.271 121.799 120.400 0.213 0.000 2.326 39 K HA -0.006 4.314 4.320 -0.000 0.000 0.275 39 K C -0.187 176.510 176.600 0.161 0.000 1.018 39 K CA -0.079 56.312 56.287 0.173 0.000 0.962 39 K CB 0.334 32.904 32.500 0.118 0.000 0.953 39 K HN 0.368 nan 8.250 nan 0.000 0.475 40 H N 1.575 120.699 119.070 0.090 0.000 3.089 40 H HA 0.276 4.832 4.556 -0.001 0.000 0.262 40 H C 0.278 175.621 175.328 0.024 0.000 1.160 40 H CA 0.268 56.351 56.048 0.059 0.000 1.482 40 H CB -0.182 29.611 29.762 0.052 0.000 1.511 40 H HN 0.714 nan 8.280 nan 0.000 0.483 41 G N 3.512 112.359 108.800 0.079 0.000 2.393 41 G HA2 0.453 4.413 3.960 -0.000 0.000 0.311 41 G HA3 0.453 4.413 3.960 -0.000 0.000 0.311 41 G C 0.477 175.428 174.900 0.085 0.000 1.067 41 G CA 0.172 45.315 45.100 0.072 0.000 1.000 41 G HN 0.688 nan 8.290 nan 0.000 0.422 42 L N 0.642 121.951 121.223 0.144 0.000 3.217 42 L HA 0.791 5.131 4.340 -0.000 0.000 0.288 42 L C 1.521 178.419 176.870 0.047 0.000 1.202 42 L CA 0.810 55.725 54.840 0.124 0.000 1.027 42 L CB -1.633 40.568 42.059 0.236 0.000 1.427 42 L HN 0.875 nan 8.230 nan 0.000 0.600 53 I N 1.923 122.200 120.570 -0.488 0.000 2.756 53 I HA -0.021 4.149 4.170 -0.000 0.000 0.262 53 I C 1.629 177.460 176.117 -0.477 0.000 1.225 53 I CA 0.881 61.905 61.300 -0.460 0.000 1.472 53 I CB -0.026 37.642 38.000 -0.553 0.000 1.094 53 I HN 0.527 nan 8.210 nan 0.000 0.454 54 F N 0.438 120.200 119.950 -0.313 0.000 2.163 54 F HA -0.149 4.378 4.527 0.001 0.000 0.297 54 F C 2.629 178.407 175.800 -0.036 0.000 1.094 54 F CA 0.952 58.851 58.000 -0.168 0.000 1.290 54 F CB -1.206 37.737 39.000 -0.095 0.000 1.017 54 F HN 0.093 nan 8.300 nan 0.000 0.483 55 Q N 0.408 120.212 119.800 0.006 0.000 2.119 55 Q HA -0.098 4.241 4.340 -0.000 0.000 0.201 55 Q C 2.353 178.199 176.000 -0.255 0.000 0.972 55 Q CA 1.177 56.700 55.803 -0.467 0.000 0.847 55 Q CB -0.185 28.276 28.738 -0.462 0.000 0.903 55 Q HN 0.344 nan 8.270 nan 0.000 0.433 56 A N 1.353 124.162 122.820 -0.019 0.000 1.859 56 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 56 A C 1.836 179.551 177.584 0.218 0.000 1.198 56 A CA 1.520 53.671 52.037 0.190 0.000 0.629 56 A CB -1.686 17.538 19.000 0.373 0.000 0.830 56 A HN 0.823 nan 8.150 nan 0.000 0.446 57 W N 0.483 121.745 121.300 -0.064 0.000 2.318 57 W HA -0.226 4.433 4.660 -0.001 0.000 0.313 57 W C 2.362 178.722 176.519 -0.265 0.000 1.221 57 W CA 2.107 59.219 57.345 -0.389 0.000 1.266 57 W CB -0.211 29.172 29.460 -0.127 0.000 1.150 57 W HN 0.447 nan 8.180 nan 0.000 0.496 58 A N 0.448 123.085 122.820 -0.305 0.000 2.019 58 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 58 A C 1.818 179.186 177.584 -0.360 0.000 1.164 58 A CA 1.785 53.569 52.037 -0.421 0.000 0.644 58 A CB -0.700 17.928 19.000 -0.620 0.000 0.805 58 A HN 0.501 nan 8.150 nan 0.000 0.449 59 E N -0.323 119.700 120.200 -0.295 0.000 2.086 59 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 59 E C 2.302 178.774 176.600 -0.213 0.000 0.975 59 E CA 0.673 56.961 56.400 -0.187 0.000 0.813 59 E CB -0.277 29.359 29.700 -0.106 0.000 0.768 59 E HN 0.570 nan 8.360 nan 0.000 0.457 60 A N 1.626 124.296 122.820 -0.250 0.000 2.024 60 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 60 A C 2.369 179.686 177.584 -0.446 0.000 1.164 60 A CA 2.108 53.983 52.037 -0.272 0.000 0.643 60 A CB -0.778 18.053 19.000 -0.282 0.000 0.806 60 A HN 0.370 nan 8.150 nan 0.000 0.451 61 T N -5.531 108.644 114.554 -0.630 0.000 3.069 61 T HA 0.428 4.778 4.350 -0.000 0.000 0.252 61 T C 1.410 175.918 174.700 -0.321 0.000 1.053 61 T CA 1.011 62.772 62.100 -0.565 0.000 0.964 61 T CB 0.334 68.731 68.868 -0.785 0.000 1.005 61 T HN 1.676 nan 8.240 nan 0.000 0.532 62 G N 0.928 109.576 108.800 -0.254 0.000 2.176 62 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 62 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 62 G C 1.281 176.110 174.900 -0.119 0.000 0.979 62 G CA 0.330 45.333 45.100 -0.162 0.000 0.641 62 G HN 1.056 nan 8.290 nan 0.000 0.530 63 A N -0.845 121.897 122.820 -0.131 0.000 1.917 63 A HA 0.255 4.575 4.320 -0.000 0.000 0.219 63 A C 1.038 178.678 177.584 0.094 0.000 1.182 63 A CA 2.120 54.141 52.037 -0.026 0.000 0.633 63 A CB -0.154 18.824 19.000 -0.037 0.000 0.819 63 A HN 1.642 nan 8.150 nan 0.000 0.448 64 Y N -0.842 119.394 120.300 -0.108 0.000 2.338 64 Y HA 0.520 5.069 4.550 -0.001 0.000 0.333 64 Y C -1.112 174.734 175.900 -0.091 0.000 0.968 64 Y CA -1.366 56.704 58.100 -0.051 0.000 1.123 64 Y CB 1.805 40.200 38.460 -0.108 0.000 1.165 64 Y HN -0.100 nan 8.280 nan 0.000 0.452 65 V N 9.162 128.750 119.914 -0.544 0.000 2.334 65 V HA 0.381 4.501 4.120 -0.000 0.000 0.281 65 V C -2.225 173.347 176.094 -0.871 0.000 1.016 65 V CA -2.108 59.856 62.300 -0.560 0.000 0.832 65 V CB 1.242 32.900 31.823 -0.274 0.000 0.999 65 V HN 0.669 nan 8.190 nan 0.000 0.439 66 P HA 0.220 nan 4.420 nan 0.000 0.262 66 P C 0.926 178.087 177.300 -0.232 0.000 1.199 66 P CA 1.288 64.074 63.100 -0.524 0.000 0.763 66 P CB 0.955 32.571 31.700 -0.139 0.000 0.790 67 G N 4.235 112.957 108.800 -0.131 0.000 2.561 67 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.203 67 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.203 67 G C 1.261 176.131 174.900 -0.051 0.000 1.101 67 G CA 0.134 45.198 45.100 -0.060 0.000 0.711 67 G HN 0.575 nan 8.290 nan 0.000 0.511 68 R N 1.274 121.719 120.500 -0.093 0.000 2.193 68 R HA 0.134 4.474 4.340 -0.000 0.000 0.213 68 R C -0.421 175.870 176.300 -0.016 0.000 1.055 68 R CA 1.521 57.586 56.100 -0.058 0.000 0.995 68 R CB 0.012 30.265 30.300 -0.078 0.000 0.893 68 R HN 0.388 nan 8.270 nan 0.000 0.459 69 D N -0.207 120.191 120.400 -0.003 0.000 2.601 69 D HA 0.203 4.842 4.640 -0.000 0.000 0.230 69 D C -1.038 175.412 176.300 0.249 0.000 1.106 69 D CA -0.336 53.740 54.000 0.125 0.000 0.873 69 D CB 1.780 42.696 40.800 0.193 0.000 1.515 69 D HN 0.070 nan 8.370 nan 0.000 0.468 70 K N 1.196 121.723 120.400 0.212 0.000 2.368 70 K HA 0.455 4.775 4.320 -0.000 0.000 0.282 70 K C -2.446 174.285 176.600 0.219 0.000 1.035 70 K CA -1.212 55.174 56.287 0.167 0.000 0.973 70 K CB -0.672 31.869 32.500 0.068 0.000 0.957 70 K HN 0.221 nan 8.250 nan 0.000 0.474 71 P HA 0.228 nan 4.420 nan 0.000 0.271 71 P C -0.895 176.124 177.300 -0.467 0.000 1.216 71 P CA 0.050 63.108 63.100 -0.071 0.000 0.771 71 P CB 0.800 32.512 31.700 0.020 0.000 0.864 72 D N 2.391 122.100 120.400 -1.151 0.000 2.846 72 D HA 0.048 4.688 4.640 -0.000 0.000 0.279 72 D C 0.650 176.041 176.300 -1.515 0.000 1.222 72 D CA -0.369 53.019 54.000 -1.020 0.000 0.769 72 D CB 0.061 40.504 40.800 -0.596 0.000 1.299 72 D HN -0.021 nan 8.370 nan 0.000 0.537 73 L N 2.556 123.030 121.223 -1.249 0.000 2.131 73 L HA 0.139 4.479 4.340 -0.000 0.000 0.210 73 L C -1.084 175.530 176.870 -0.428 0.000 1.092 73 L CA 1.965 56.311 54.840 -0.823 0.000 0.759 73 L CB -1.275 40.558 42.059 -0.376 0.000 0.903 73 L HN 0.167 nan 8.230 nan 0.000 0.435 74 P HA -0.103 nan 4.420 nan 0.000 0.215 74 P C 1.672 178.835 177.300 -0.229 0.000 1.157 74 P CA 1.904 64.841 63.100 -0.270 0.000 0.868 74 P CB -0.175 31.395 31.700 -0.217 0.000 0.788 75 T N -1.323 113.076 114.554 -0.258 0.000 2.684 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 75 T C 1.376 176.107 174.700 0.052 0.000 1.036 75 T CA 1.320 63.349 62.100 -0.119 0.000 1.148 75 T CB -0.927 67.873 68.868 -0.113 0.000 0.863 75 T HN 0.092 nan 8.240 nan 0.000 0.436 76 W N 1.822 123.085 121.300 -0.062 0.000 2.342 76 W HA 0.014 4.675 4.660 0.001 0.000 0.297 76 W C 2.385 178.888 176.519 -0.028 0.000 1.213 76 W CA 0.369 57.717 57.345 0.004 0.000 1.251 76 W CB -1.094 28.366 29.460 0.001 0.000 1.136 76 W HN 0.294 nan 8.180 nan 0.000 0.526 77 K N 0.484 120.834 120.400 -0.083 0.000 2.057 77 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 77 K C 2.231 178.654 176.600 -0.294 0.000 1.050 77 K CA 1.376 57.251 56.287 -0.686 0.000 0.935 77 K CB -0.066 31.936 32.500 -0.829 0.000 0.715 77 K HN -0.040 nan 8.250 nan 0.000 0.439 78 R N 0.500 120.935 120.500 -0.109 0.000 2.088 78 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 78 R C 2.142 178.490 176.300 0.081 0.000 1.136 78 R CA 1.922 58.019 56.100 -0.005 0.000 0.926 78 R CB -0.600 29.696 30.300 -0.008 0.000 0.837 78 R HN 0.211 nan 8.270 nan 0.000 0.429 79 N N 0.407 119.191 118.700 0.139 0.000 2.061 79 N HA -0.214 4.525 4.740 -0.000 0.000 0.193 79 N C 1.485 177.137 175.510 0.238 0.000 1.030 79 N CA 1.380 54.551 53.050 0.202 0.000 0.856 79 N CB -0.465 38.183 38.487 0.268 0.000 1.023 79 N HN 0.139 nan 8.380 nan 0.000 0.424 80 F N 1.592 121.639 119.950 0.162 0.000 2.084 80 F HA -0.070 4.457 4.527 -0.001 0.000 0.296 80 F C 2.562 178.419 175.800 0.096 0.000 1.111 80 F CA 1.267 59.340 58.000 0.121 0.000 1.224 80 F CB -0.160 39.027 39.000 0.311 0.000 0.991 80 F HN -0.090 nan 8.300 nan 0.000 0.471 81 R N 0.009 120.696 120.500 0.311 0.000 2.117 81 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 81 R C 2.115 178.466 176.300 0.085 0.000 1.143 81 R CA 1.916 58.199 56.100 0.304 0.000 0.968 81 R CB -0.389 30.166 30.300 0.425 0.000 0.863 81 R HN 0.343 nan 8.270 nan 0.000 0.444 82 S N 0.397 116.125 115.700 0.047 0.000 2.371 82 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 82 S C 2.039 176.613 174.600 -0.044 0.000 1.029 82 S CA 0.783 58.992 58.200 0.015 0.000 0.978 82 S CB -0.138 63.084 63.200 0.035 0.000 0.833 82 S HN 0.528 nan 8.310 nan 0.000 0.466 83 A N 2.332 125.090 122.820 -0.103 0.000 1.859 83 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 83 A C 2.140 179.574 177.584 -0.251 0.000 1.198 83 A CA 1.424 53.347 52.037 -0.190 0.000 0.629 83 A CB -1.006 17.798 19.000 -0.327 0.000 0.830 83 A HN 0.443 nan 8.150 nan 0.000 0.446 84 L N -0.407 120.593 121.223 -0.372 0.000 2.131 84 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 84 L C 2.418 179.220 176.870 -0.113 0.000 1.092 84 L CA 1.184 55.832 54.840 -0.319 0.000 0.759 84 L CB -0.761 41.037 42.059 -0.434 0.000 0.903 84 L HN 0.488 nan 8.230 nan 0.000 0.435 85 N N 0.710 119.381 118.700 -0.049 0.000 2.192 85 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 85 N C 1.784 177.288 175.510 -0.011 0.000 1.013 85 N CA 1.349 54.400 53.050 0.001 0.000 0.863 85 N CB 0.012 38.505 38.487 0.011 0.000 0.990 85 N HN 0.402 nan 8.380 nan 0.000 0.430 86 R N 0.148 120.630 120.500 -0.031 0.000 2.276 86 R HA 0.092 4.432 4.340 -0.000 0.000 0.196 86 R C -0.110 176.183 176.300 -0.012 0.000 0.961 86 R CA 0.188 56.278 56.100 -0.017 0.000 1.024 86 R CB 0.311 30.602 30.300 -0.015 0.000 0.940 86 R HN -0.074 nan 8.270 nan 0.000 0.480 87 K N 1.975 122.360 120.400 -0.025 0.000 2.312 87 K HA 0.130 4.450 4.320 -0.000 0.000 0.287 87 K C 0.225 176.838 176.600 0.021 0.000 1.062 87 K CA 0.035 56.319 56.287 -0.005 0.000 0.934 87 K CB 0.471 32.958 32.500 -0.022 0.000 1.027 87 K HN 0.175 nan 8.250 nan 0.000 0.478 88 E N 0.360 120.582 120.200 0.036 0.000 2.383 88 E HA 0.399 4.749 4.350 -0.000 0.000 0.264 88 E C 1.074 177.723 176.600 0.081 0.000 1.050 88 E CA -0.093 56.337 56.400 0.049 0.000 0.896 88 E CB -0.051 29.676 29.700 0.045 0.000 0.982 88 E HN 0.727 nan 8.360 nan 0.000 0.424 89 G N -0.200 108.655 108.800 0.093 0.000 2.160 89 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.251 89 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.251 89 G C -0.008 174.995 174.900 0.171 0.000 1.008 89 G CA 0.571 45.762 45.100 0.152 0.000 0.724 89 G HN 1.346 nan 8.290 nan 0.000 0.514 90 L N -0.379 120.880 121.223 0.061 0.000 2.436 90 L HA 0.873 5.213 4.340 -0.000 0.000 0.268 90 L C -0.186 176.710 176.870 0.044 0.000 0.974 90 L CA -1.141 53.677 54.840 -0.036 0.000 0.826 90 L CB 1.842 43.818 42.059 -0.138 0.000 1.291 90 L HN 0.343 nan 8.230 nan 0.000 0.406 91 R N 4.224 124.763 120.500 0.065 0.000 2.686 91 R HA 0.588 4.928 4.340 -0.000 0.000 0.283 91 R C -1.752 174.522 176.300 -0.042 0.000 0.978 91 R CA -0.921 55.199 56.100 0.034 0.000 0.897 91 R CB 1.705 32.005 30.300 -0.000 0.000 1.192 91 R HN 0.638 nan 8.270 nan 0.000 0.457 92 L N 4.384 125.471 121.223 -0.228 0.000 2.385 92 L HA 0.332 4.672 4.340 -0.000 0.000 0.281 92 L C 0.399 177.047 176.870 -0.371 0.000 1.106 92 L CA 0.677 55.145 54.840 -0.620 0.000 0.856 92 L CB 1.204 42.861 42.059 -0.670 0.000 1.186 92 L HN 0.905 nan 8.230 nan 0.000 0.453 93 A N 3.313 125.920 122.820 -0.355 0.000 2.115 93 A HA 0.569 4.889 4.320 -0.000 0.000 0.211 93 A C 0.737 178.210 177.584 -0.185 0.000 1.169 93 A CA 0.986 52.902 52.037 -0.201 0.000 0.787 93 A CB -0.271 18.649 19.000 -0.133 0.000 0.858 93 A HN 0.771 nan 8.150 nan 0.000 0.474 94 E N 0.126 120.178 120.200 -0.246 0.000 2.397 94 E HA 0.451 4.801 4.350 -0.000 0.000 0.293 94 E C -2.044 174.394 176.600 -0.269 0.000 0.930 94 E CA -0.401 55.883 56.400 -0.193 0.000 0.793 94 E CB 0.608 30.251 29.700 -0.096 0.000 1.259 94 E HN 0.134 nan 8.360 nan 0.000 0.406 95 D N 1.122 121.364 120.400 -0.264 0.000 2.473 95 D HA 0.489 5.129 4.640 -0.000 0.000 0.226 95 D C 0.501 176.632 176.300 -0.281 0.000 1.089 95 D CA 0.137 53.947 54.000 -0.317 0.000 0.883 95 D CB 0.660 41.276 40.800 -0.307 0.000 1.029 95 D HN 0.638 nan 8.370 nan 0.000 0.517 96 R N 1.798 122.067 120.500 -0.385 0.000 2.791 96 R HA 0.226 4.566 4.340 -0.000 0.000 0.357 96 R C 1.290 177.404 176.300 -0.310 0.000 1.173 96 R CA 0.267 56.118 56.100 -0.414 0.000 1.060 96 R CB -1.070 28.787 30.300 -0.740 0.000 1.406 96 R HN 0.472 nan 8.270 nan 0.000 0.580 97 S N -1.679 113.909 115.700 -0.186 0.000 2.522 97 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 97 S C 1.825 176.450 174.600 0.041 0.000 0.986 97 S CA 1.082 59.284 58.200 0.003 0.000 0.929 97 S CB 0.252 63.456 63.200 0.006 0.000 0.769 97 S HN 0.668 nan 8.310 nan 0.000 0.529 98 K N 0.707 121.092 120.400 -0.024 0.000 2.373 98 K HA 0.423 4.743 4.320 -0.000 0.000 0.202 98 K C 0.332 176.924 176.600 -0.013 0.000 1.025 98 K CA 0.532 56.817 56.287 -0.004 0.000 1.115 98 K CB -1.319 31.171 32.500 -0.016 0.000 0.858 98 K HN 0.740 nan 8.250 nan 0.000 0.525 99 D N 1.715 122.101 120.400 -0.022 0.000 2.417 99 D HA 0.304 4.944 4.640 -0.000 0.000 0.250 99 D C -1.418 174.891 176.300 0.014 0.000 1.166 99 D CA -0.959 53.045 54.000 0.007 0.000 0.881 99 D CB 0.512 41.326 40.800 0.022 0.000 1.164 99 D HN 0.194 nan 8.370 nan 0.000 0.467 100 P HA -0.075 nan 4.420 nan 0.000 0.218 100 P C 0.402 177.570 177.300 -0.221 0.000 1.148 100 P CA 1.225 64.248 63.100 -0.129 0.000 0.822 100 P CB 0.276 31.867 31.700 -0.182 0.000 0.784 101 H N -2.358 116.742 119.070 0.050 0.000 2.315 101 H HA 0.134 4.690 4.556 0.000 0.000 0.318 101 H C 0.738 176.115 175.328 0.081 0.000 1.068 101 H CA 0.744 56.827 56.048 0.058 0.000 1.465 101 H CB -0.107 29.685 29.762 0.050 0.000 1.475 101 H HN -0.088 nan 8.280 nan 0.000 0.597 102 D N 1.232 121.775 120.400 0.239 0.000 2.514 102 D HA 0.169 4.809 4.640 -0.000 0.000 0.267 102 D C -2.669 173.798 176.300 0.278 0.000 1.165 102 D CA -1.844 52.292 54.000 0.227 0.000 0.958 102 D CB 0.536 41.461 40.800 0.209 0.000 0.992 102 D HN 0.115 nan 8.370 nan 0.000 0.506 103 P HA 0.043 nan 4.420 nan 0.000 0.262 103 P C -0.465 176.987 177.300 0.253 0.000 1.199 103 P CA 0.563 63.756 63.100 0.156 0.000 0.763 103 P CB 0.215 32.011 31.700 0.160 0.000 0.790 104 H N 0.753 119.928 119.070 0.176 0.000 3.014 104 H HA 0.529 5.085 4.556 -0.000 0.000 0.337 104 H C -1.494 173.898 175.328 0.106 0.000 1.320 104 H CA -1.086 55.081 56.048 0.199 0.000 1.128 104 H CB 1.331 31.171 29.762 0.129 0.000 1.862 104 H HN 0.186 nan 8.280 nan 0.000 0.536 105 K N 1.353 121.884 120.400 0.218 0.000 2.375 105 K HA 0.494 4.814 4.320 -0.000 0.000 0.249 105 K C -1.097 175.533 176.600 0.050 0.000 0.942 105 K CA -0.975 55.273 56.287 -0.065 0.000 0.806 105 K CB 2.757 35.023 32.500 -0.390 0.000 1.227 105 K HN 0.299 nan 8.250 nan 0.000 0.430 106 I N 2.559 123.047 120.570 -0.136 0.000 2.362 106 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 106 I C -1.005 174.842 176.117 -0.449 0.000 0.994 106 I CA -0.271 60.922 61.300 -0.180 0.000 1.158 106 I CB 0.670 38.641 38.000 -0.047 0.000 1.315 106 I HN 0.460 nan 8.210 nan 0.000 0.451 107 Y N 4.039 123.954 120.300 -0.641 0.000 2.568 107 Y HA 0.638 5.187 4.550 -0.001 0.000 0.327 107 Y C 0.099 175.694 175.900 -0.509 0.000 1.163 107 Y CA -0.642 57.020 58.100 -0.731 0.000 1.219 107 Y CB 1.516 39.231 38.460 -1.243 0.000 1.308 107 Y HN 0.433 nan 8.280 nan 0.000 0.503 108 E N 1.253 121.423 120.200 -0.050 0.000 2.307 108 E HA 0.284 4.634 4.350 -0.000 0.000 0.280 108 E C -1.958 174.733 176.600 0.153 0.000 0.900 108 E CA -0.587 55.885 56.400 0.121 0.000 0.790 108 E CB 0.815 30.561 29.700 0.077 0.000 1.261 108 E HN 0.446 nan 8.360 nan 0.000 0.405 109 F N 3.772 123.937 119.950 0.357 0.000 2.541 109 F HA 0.152 4.679 4.527 -0.000 0.000 0.378 109 F C 0.681 176.580 175.800 0.165 0.000 1.068 109 F CA 0.170 58.328 58.000 0.264 0.000 1.199 109 F CB 0.764 39.930 39.000 0.278 0.000 1.091 109 F HN 0.273 nan 8.300 nan 0.000 0.555 110 V N 0.000 120.097 119.914 0.305 0.000 2.409 110 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 110 V CA 0.000 62.413 62.300 0.189 0.000 1.235 110 V CB 0.000 31.895 31.823 0.121 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556