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 2ey4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRLGKVLHY AKQGFLIVRT NWVPSLNDRV VDKRLQFVGI VKDVFGPVKM DATA SEQUENCE PYVAIKPKVS NPEIYVGEVL YVDER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.352 176.300 0.086 0.000 0.000 1 M CA 0.000 55.320 55.300 0.033 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 K N 3.619 124.109 120.400 0.150 0.000 2.213 2 K HA 0.493 4.813 4.320 0.000 0.000 0.270 2 K C -0.399 176.395 176.600 0.322 0.000 1.002 2 K CA -0.662 55.692 56.287 0.112 0.000 0.868 2 K CB 1.433 33.862 32.500 -0.118 0.000 1.093 2 K HN 0.762 nan 8.250 nan 0.000 0.454 3 R N 4.634 125.311 120.500 0.294 0.000 2.537 3 R HA 0.056 4.396 4.340 0.000 0.000 0.280 3 R C 0.267 176.718 176.300 0.251 0.000 1.058 3 R CA 0.109 56.287 56.100 0.130 0.000 1.057 3 R CB 0.449 30.781 30.300 0.053 0.000 0.973 3 R HN 0.775 nan 8.270 nan 0.000 0.438 4 L N 2.632 123.891 121.223 0.061 0.000 2.379 4 L HA 0.412 4.752 4.340 0.000 0.000 0.190 4 L C 1.053 177.909 176.870 -0.022 0.000 1.111 4 L CA 0.801 55.710 54.840 0.115 0.000 0.820 4 L CB 0.172 42.201 42.059 -0.050 0.000 1.046 4 L HN 0.969 nan 8.230 nan 0.000 0.485 5 G N -0.634 108.076 108.800 -0.150 0.000 2.356 5 G HA2 0.067 4.027 3.960 0.000 0.000 0.288 5 G HA3 0.067 4.027 3.960 0.000 0.000 0.288 5 G C -1.729 173.090 174.900 -0.136 0.000 1.302 5 G CA -0.941 44.078 45.100 -0.134 0.000 0.887 5 G HN -0.072 nan 8.290 nan 0.000 0.521 6 K N -0.410 119.934 120.400 -0.094 0.000 2.237 6 K HA 0.531 4.851 4.320 0.000 0.000 0.270 6 K C 0.187 176.753 176.600 -0.056 0.000 1.015 6 K CA -0.512 55.740 56.287 -0.058 0.000 0.949 6 K CB 1.759 34.239 32.500 -0.034 0.000 0.976 6 K HN 0.308 nan 8.250 nan 0.000 0.472 7 V N 5.231 125.134 119.914 -0.019 0.000 2.439 7 V HA -0.030 4.090 4.120 0.000 0.000 0.271 7 V C 1.460 177.536 176.094 -0.031 0.000 1.040 7 V CA 0.115 62.407 62.300 -0.014 0.000 1.002 7 V CB 0.058 31.913 31.823 0.055 0.000 1.000 7 V HN 0.691 nan 8.190 nan 0.000 0.477 8 L N 4.979 126.129 121.223 -0.123 0.000 2.056 8 L HA 0.039 4.379 4.340 0.000 0.000 0.207 8 L C 0.846 177.677 176.870 -0.064 0.000 1.078 8 L CA 1.254 56.006 54.840 -0.146 0.000 0.749 8 L CB -0.374 41.514 42.059 -0.284 0.000 0.901 8 L HN 1.022 nan 8.230 nan 0.000 0.433 9 H N -5.352 113.793 119.070 0.125 0.000 2.868 9 H HA 0.267 4.823 4.556 0.000 0.000 0.278 9 H C -1.574 173.883 175.328 0.215 0.000 1.454 9 H CA -1.306 54.830 56.048 0.146 0.000 1.145 9 H CB 0.462 30.292 29.762 0.114 0.000 1.808 9 H HN -0.088 nan 8.280 nan 0.000 0.500 10 Y N 1.805 122.283 120.300 0.297 0.000 2.402 10 Y HA 0.705 5.255 4.550 0.000 0.000 0.332 10 Y C -0.230 175.801 175.900 0.218 0.000 0.960 10 Y CA -0.743 57.485 58.100 0.214 0.000 1.228 10 Y CB 0.431 38.964 38.460 0.123 0.000 1.120 10 Y HN 1.013 nan 8.280 nan 0.000 0.491 11 A N 5.994 128.795 122.820 -0.031 0.000 2.520 11 A HA 0.152 4.473 4.320 0.000 0.000 0.245 11 A C 1.135 178.489 177.584 -0.383 0.000 1.072 11 A CA -0.388 51.580 52.037 -0.115 0.000 0.761 11 A CB 0.366 19.407 19.000 0.067 0.000 1.004 11 A HN 0.814 nan 8.150 nan 0.000 0.499 12 K N 1.709 121.971 120.400 -0.230 0.000 2.362 12 K HA -0.180 4.140 4.320 0.000 0.000 0.202 12 K C 1.322 177.815 176.600 -0.178 0.000 1.045 12 K CA 1.634 57.803 56.287 -0.198 0.000 0.936 12 K CB -0.119 32.321 32.500 -0.100 0.000 0.747 12 K HN 0.867 nan 8.250 nan 0.000 0.467 13 Q N -0.549 119.180 119.800 -0.118 0.000 2.444 13 Q HA 0.085 4.425 4.340 0.000 0.000 0.206 13 Q C 0.475 176.398 176.000 -0.128 0.000 0.948 13 Q CA 0.455 56.246 55.803 -0.019 0.000 0.946 13 Q CB 0.404 29.215 28.738 0.122 0.000 1.027 13 Q HN 0.448 nan 8.270 nan 0.000 0.513 14 G N 0.661 109.238 108.800 -0.372 0.000 2.167 14 G HA2 -0.212 3.748 3.960 0.000 0.000 0.194 14 G HA3 -0.212 3.748 3.960 0.000 0.000 0.194 14 G C -0.539 173.912 174.900 -0.748 0.000 1.027 14 G CA -0.543 44.221 45.100 -0.559 0.000 0.717 14 G HN 0.210 nan 8.290 nan 0.000 0.501 15 F N -0.688 119.143 119.950 -0.199 0.000 2.578 15 F HA 0.643 5.170 4.527 0.000 0.000 0.311 15 F C 0.519 176.407 175.800 0.145 0.000 1.094 15 F CA -1.154 56.868 58.000 0.038 0.000 0.923 15 F CB 1.582 40.596 39.000 0.023 0.000 1.230 15 F HN -0.028 nan 8.300 nan 0.000 0.450 16 L N 4.471 125.940 121.223 0.410 0.000 2.349 16 L HA 0.381 4.721 4.340 0.000 0.000 0.275 16 L C -0.608 176.392 176.870 0.217 0.000 1.115 16 L CA -0.471 54.565 54.840 0.327 0.000 0.820 16 L CB 0.635 42.803 42.059 0.182 0.000 1.135 16 L HN 0.380 nan 8.230 nan 0.000 0.445 17 I N 4.418 125.063 120.570 0.126 0.000 2.389 17 I HA 0.397 4.567 4.170 0.000 0.000 0.288 17 I C -0.166 175.912 176.117 -0.066 0.000 0.999 17 I CA -0.494 60.832 61.300 0.043 0.000 1.129 17 I CB 1.708 39.702 38.000 -0.010 0.000 1.288 17 I HN 0.161 nan 8.210 nan 0.000 0.444 18 V N 6.393 126.272 119.914 -0.058 0.000 2.588 18 V HA 0.455 4.575 4.120 0.000 0.000 0.304 18 V C 0.047 176.018 176.094 -0.206 0.000 1.042 18 V CA -0.917 61.309 62.300 -0.123 0.000 0.877 18 V CB 2.451 34.203 31.823 -0.119 0.000 0.996 18 V HN 0.620 nan 8.190 nan 0.000 0.425 19 R N 3.145 123.489 120.500 -0.260 0.000 2.234 19 R HA 0.638 4.978 4.340 0.000 0.000 0.324 19 R C 0.186 176.306 176.300 -0.300 0.000 1.054 19 R CA 0.161 56.005 56.100 -0.427 0.000 0.912 19 R CB 0.945 30.977 30.300 -0.448 0.000 1.030 19 R HN 1.014 nan 8.270 nan 0.000 0.455 20 T N -0.008 114.354 114.554 -0.321 0.000 2.807 20 T HA 0.386 4.736 4.350 0.000 0.000 0.277 20 T C 0.298 174.913 174.700 -0.141 0.000 1.006 20 T CA -0.569 61.407 62.100 -0.208 0.000 1.006 20 T CB 1.221 69.893 68.868 -0.326 0.000 1.274 20 T HN 0.567 nan 8.240 nan 0.000 0.569 21 N N -0.970 117.746 118.700 0.027 0.000 2.170 21 N HA 0.216 4.956 4.740 0.000 0.000 0.222 21 N C -0.142 175.484 175.510 0.193 0.000 1.218 21 N CA -0.743 52.350 53.050 0.072 0.000 0.889 21 N CB 0.514 39.052 38.487 0.085 0.000 1.083 21 N HN 0.866 nan 8.380 nan 0.000 0.520 22 W N -0.787 120.469 121.300 -0.075 0.000 3.047 22 W HA 0.702 5.362 4.660 0.000 0.000 0.341 22 W C -1.798 174.690 176.519 -0.051 0.000 1.225 22 W CA -1.192 56.121 57.345 -0.052 0.000 1.150 22 W CB 0.427 29.866 29.460 -0.036 0.000 1.470 22 W HN -0.314 nan 8.180 nan 0.000 0.578 23 V N 4.353 124.282 119.914 0.025 0.000 2.304 23 V HA 0.228 4.348 4.120 0.000 0.000 0.269 23 V C -1.278 174.685 176.094 -0.218 0.000 1.036 23 V CA -1.273 60.927 62.300 -0.166 0.000 0.840 23 V CB 0.454 32.261 31.823 -0.027 0.000 1.036 23 V HN 0.288 nan 8.190 nan 0.000 0.466 24 P HA 0.352 nan 4.420 nan 0.000 0.279 24 P C -0.355 176.873 177.300 -0.120 0.000 1.282 24 P CA -0.416 62.410 63.100 -0.457 0.000 0.788 24 P CB 0.978 32.259 31.700 -0.699 0.000 1.139 25 S N -0.600 115.092 115.700 -0.014 0.000 2.565 25 S HA 0.387 4.857 4.470 0.000 0.000 0.290 25 S C 0.260 174.867 174.600 0.012 0.000 1.150 25 S CA -0.684 57.527 58.200 0.019 0.000 1.058 25 S CB 0.369 63.606 63.200 0.062 0.000 1.032 25 S HN 0.253 nan 8.310 nan 0.000 0.510 26 L N 3.276 124.508 121.223 0.016 0.000 2.490 26 L HA 0.123 4.463 4.340 0.000 0.000 0.274 26 L C 0.629 177.524 176.870 0.041 0.000 1.201 26 L CA 0.057 54.911 54.840 0.024 0.000 0.869 26 L CB -0.189 41.884 42.059 0.022 0.000 1.123 26 L HN 0.727 nan 8.230 nan 0.000 0.484 27 N N 0.605 119.337 118.700 0.054 0.000 2.882 27 N HA -0.153 4.587 4.740 0.000 0.000 0.249 27 N C -0.527 175.033 175.510 0.084 0.000 1.079 27 N CA 0.641 53.733 53.050 0.071 0.000 0.800 27 N CB -1.054 37.470 38.487 0.062 0.000 1.124 27 N HN 0.642 nan 8.380 nan 0.000 0.557 28 D N 0.933 121.381 120.400 0.080 0.000 2.345 28 D HA 0.168 4.808 4.640 0.000 0.000 0.247 28 D C 0.872 177.253 176.300 0.134 0.000 1.108 28 D CA 0.122 54.182 54.000 0.100 0.000 0.894 28 D CB 0.703 41.558 40.800 0.091 0.000 1.203 28 D HN 0.065 nan 8.370 nan 0.000 0.430 29 R N 0.908 121.512 120.500 0.173 0.000 2.389 29 R HA 0.369 4.709 4.340 0.000 0.000 0.295 29 R C -0.474 175.957 176.300 0.218 0.000 1.075 29 R CA -0.502 55.769 56.100 0.284 0.000 1.005 29 R CB 0.775 31.249 30.300 0.289 0.000 0.987 29 R HN 0.147 nan 8.270 nan 0.000 0.452 30 V N 4.130 124.129 119.914 0.142 0.000 2.547 30 V HA 0.491 4.611 4.120 0.000 0.000 0.299 30 V C 0.206 176.305 176.094 0.009 0.000 1.040 30 V CA -0.666 61.659 62.300 0.041 0.000 0.913 30 V CB 1.679 33.462 31.823 -0.068 0.000 0.992 30 V HN 0.642 nan 8.190 nan 0.000 0.449 31 V N 0.355 120.316 119.914 0.078 0.000 3.160 31 V HA 0.778 4.898 4.120 0.000 0.000 0.310 31 V C -0.851 175.329 176.094 0.144 0.000 1.181 31 V CA -0.804 61.549 62.300 0.088 0.000 1.047 31 V CB 2.201 34.114 31.823 0.149 0.000 1.068 31 V HN 0.877 nan 8.190 nan 0.000 0.441 32 D N 0.724 121.210 120.400 0.144 0.000 2.478 32 D HA 0.231 4.871 4.640 0.000 0.000 0.263 32 D C 0.889 177.330 176.300 0.235 0.000 1.153 32 D CA -0.151 54.003 54.000 0.257 0.000 1.038 32 D CB 1.650 42.646 40.800 0.326 0.000 1.120 32 D HN 0.824 nan 8.370 nan 0.000 0.564 33 K N -0.303 120.251 120.400 0.257 0.000 2.442 33 K HA -0.140 4.180 4.320 0.000 0.000 0.200 33 K C 1.067 177.642 176.600 -0.042 0.000 1.045 33 K CA 0.995 57.298 56.287 0.028 0.000 0.937 33 K CB -0.205 32.367 32.500 0.121 0.000 0.757 33 K HN 0.227 nan 8.250 nan 0.000 0.474 34 R N 0.626 121.148 120.500 0.036 0.000 2.633 34 R HA 0.202 4.542 4.340 0.000 0.000 0.348 34 R C -0.436 175.884 176.300 0.034 0.000 1.100 34 R CA -0.319 55.796 56.100 0.025 0.000 1.068 34 R CB 0.101 30.432 30.300 0.051 0.000 1.351 34 R HN 0.013 nan 8.270 nan 0.000 0.575 35 L N 0.423 121.659 121.223 0.022 0.000 4.111 35 L HA -0.285 4.055 4.340 0.000 0.000 0.428 35 L C 0.093 177.020 176.870 0.095 0.000 1.149 35 L CA 1.203 56.072 54.840 0.048 0.000 0.981 35 L CB -1.681 40.391 42.059 0.022 0.000 1.914 35 L HN 0.319 nan 8.230 nan 0.000 1.016 36 Q N -0.357 119.511 119.800 0.112 0.000 2.296 36 Q HA 0.338 4.679 4.340 0.000 0.000 0.262 36 Q C -0.103 175.993 176.000 0.160 0.000 0.981 36 Q CA -0.311 55.577 55.803 0.142 0.000 0.905 36 Q CB 0.589 29.421 28.738 0.157 0.000 1.186 36 Q HN 0.136 nan 8.270 nan 0.000 0.399 37 F N 4.614 124.576 119.950 0.019 0.000 2.578 37 F HA 0.097 4.624 4.527 0.000 0.000 0.376 37 F C 0.048 175.817 175.800 -0.052 0.000 1.085 37 F CA 0.232 58.227 58.000 -0.007 0.000 1.260 37 F CB 0.526 39.527 39.000 0.002 0.000 1.095 37 F HN 0.485 nan 8.300 nan 0.000 0.573 38 V N 4.364 123.839 119.914 -0.731 0.000 2.996 38 V HA 0.494 4.614 4.120 0.000 0.000 0.235 38 V C 0.962 176.535 176.094 -0.869 0.000 1.205 38 V CA 0.763 62.614 62.300 -0.749 0.000 1.225 38 V CB 0.087 31.458 31.823 -0.752 0.000 0.995 38 V HN 1.007 nan 8.190 nan 0.000 0.484 39 G N -0.396 107.830 108.800 -0.957 0.000 2.490 39 G HA2 0.509 4.469 3.960 0.000 0.000 0.308 39 G HA3 0.509 4.469 3.960 0.000 0.000 0.308 39 G C -2.169 172.562 174.900 -0.282 0.000 1.286 39 G CA -0.469 44.263 45.100 -0.614 0.000 0.825 39 G HN -0.100 nan 8.290 nan 0.000 0.479 40 I N 0.748 121.291 120.570 -0.045 0.000 2.569 40 I HA 0.401 4.571 4.170 0.000 0.000 0.296 40 I C 0.263 176.425 176.117 0.075 0.000 1.028 40 I CA -0.990 60.359 61.300 0.082 0.000 1.082 40 I CB 1.580 39.665 38.000 0.141 0.000 1.264 40 I HN 0.204 nan 8.210 nan 0.000 0.429 41 V N 6.763 126.717 119.914 0.067 0.000 2.421 41 V HA 0.060 4.180 4.120 0.000 0.000 0.271 41 V C 1.123 177.259 176.094 0.071 0.000 1.031 41 V CA 0.189 62.519 62.300 0.050 0.000 1.032 41 V CB 0.535 32.363 31.823 0.007 0.000 1.009 41 V HN 0.660 nan 8.190 nan 0.000 0.477 42 K N 2.391 122.850 120.400 0.098 0.000 2.355 42 K HA 0.276 4.596 4.320 0.000 0.000 0.198 42 K C -0.051 176.555 176.600 0.010 0.000 1.039 42 K CA 0.228 56.569 56.287 0.091 0.000 1.075 42 K CB 0.233 32.860 32.500 0.213 0.000 0.870 42 K HN 0.777 nan 8.250 nan 0.000 0.540 43 D N -1.371 119.031 120.400 0.002 0.000 2.685 43 D HA 0.294 4.934 4.640 0.000 0.000 0.236 43 D C -1.705 174.652 176.300 0.096 0.000 1.233 43 D CA -0.415 53.589 54.000 0.007 0.000 0.760 43 D CB 1.894 42.631 40.800 -0.105 0.000 1.410 43 D HN -0.272 nan 8.370 nan 0.000 0.439 44 V N 2.791 122.790 119.914 0.141 0.000 2.668 44 V HA 0.781 4.901 4.120 0.000 0.000 0.304 44 V C -0.628 175.603 176.094 0.228 0.000 1.071 44 V CA -0.693 61.663 62.300 0.094 0.000 0.894 44 V CB 1.265 33.062 31.823 -0.044 0.000 1.008 44 V HN 0.543 nan 8.190 nan 0.000 0.425 45 F N 1.231 121.169 119.950 -0.020 0.000 3.129 45 F HA 1.025 5.552 4.527 0.000 0.000 0.326 45 F C 0.344 176.199 175.800 0.091 0.000 1.202 45 F CA -0.571 57.429 58.000 0.000 0.000 0.929 45 F CB 0.806 39.777 39.000 -0.048 0.000 1.473 45 F HN 1.251 nan 8.300 nan 0.000 0.512 46 G N 0.030 108.967 108.800 0.228 0.000 2.681 46 G HA2 0.076 4.036 3.960 0.000 0.000 0.220 46 G HA3 0.076 4.036 3.960 0.000 0.000 0.220 46 G C -3.019 171.937 174.900 0.092 0.000 1.353 46 G CA -0.629 44.587 45.100 0.193 0.000 0.872 46 G HN 0.812 nan 8.290 nan 0.000 0.557 47 P HA 0.253 nan 4.420 nan 0.000 0.268 47 P C 1.198 178.490 177.300 -0.014 0.000 1.204 47 P CA 0.397 63.511 63.100 0.023 0.000 0.768 47 P CB 1.451 33.161 31.700 0.016 0.000 0.842 48 V N 4.021 123.932 119.914 -0.004 0.000 2.453 48 V HA -0.310 3.810 4.120 0.000 0.000 0.252 48 V C 2.429 178.511 176.094 -0.020 0.000 1.068 48 V CA 2.695 64.989 62.300 -0.011 0.000 1.070 48 V CB -0.820 31.005 31.823 0.004 0.000 0.664 48 V HN 0.756 nan 8.190 nan 0.000 0.461 49 K N -0.713 119.676 120.400 -0.019 0.000 2.007 49 K HA -0.042 4.278 4.320 0.000 0.000 0.206 49 K C 1.035 177.608 176.600 -0.046 0.000 1.047 49 K CA 1.103 57.378 56.287 -0.019 0.000 0.937 49 K CB -0.211 32.281 32.500 -0.014 0.000 0.718 49 K HN 0.370 nan 8.250 nan 0.000 0.438 50 M N 2.757 122.309 119.600 -0.081 0.000 2.561 50 M HA 0.371 4.851 4.480 0.000 0.000 0.266 50 M C -2.638 173.517 176.300 -0.241 0.000 1.080 50 M CA -2.810 52.399 55.300 -0.151 0.000 0.993 50 M CB 1.200 33.708 32.600 -0.154 0.000 1.303 50 M HN 0.083 nan 8.290 nan 0.000 0.462 51 P HA 0.278 nan 4.420 nan 0.000 0.276 51 P C -1.204 175.798 177.300 -0.498 0.000 1.261 51 P CA -0.168 62.755 63.100 -0.294 0.000 0.800 51 P CB 0.913 32.480 31.700 -0.223 0.000 1.066 52 Y N -1.287 118.634 120.300 -0.631 0.000 2.457 52 Y HA 0.450 5.000 4.550 0.000 0.000 0.333 52 Y C 0.298 175.757 175.900 -0.736 0.000 1.119 52 Y CA -0.559 57.054 58.100 -0.811 0.000 1.143 52 Y CB 1.911 39.496 38.460 -1.458 0.000 1.230 52 Y HN -0.019 nan 8.280 nan 0.000 0.469 53 V N 2.168 121.918 119.914 -0.272 0.000 2.531 53 V HA 0.695 4.815 4.120 0.000 0.000 0.301 53 V C -0.634 175.483 176.094 0.039 0.000 1.034 53 V CA -1.112 61.107 62.300 -0.136 0.000 0.865 53 V CB 1.546 33.249 31.823 -0.200 0.000 0.995 53 V HN 0.855 nan 8.190 nan 0.000 0.424 54 A N 6.422 129.326 122.820 0.142 0.000 2.249 54 A HA 0.824 5.144 4.320 0.000 0.000 0.314 54 A C -0.526 177.165 177.584 0.180 0.000 1.290 54 A CA -0.298 51.837 52.037 0.162 0.000 0.893 54 A CB 0.076 19.050 19.000 -0.044 0.000 1.165 54 A HN 0.788 nan 8.150 nan 0.000 0.530 55 I N 2.773 123.481 120.570 0.230 0.000 2.330 55 I HA 0.229 4.399 4.170 0.000 0.000 0.289 55 I C 0.419 176.679 176.117 0.238 0.000 1.001 55 I CA -0.429 60.976 61.300 0.175 0.000 1.193 55 I CB 1.591 39.620 38.000 0.048 0.000 1.345 55 I HN 0.640 nan 8.210 nan 0.000 0.461 56 K N 8.992 129.527 120.400 0.226 0.000 2.378 56 K HA 0.268 4.588 4.320 0.000 0.000 0.288 56 K C -2.269 174.314 176.600 -0.029 0.000 1.057 56 K CA -1.406 54.919 56.287 0.063 0.000 0.971 56 K CB 0.697 33.232 32.500 0.059 0.000 0.975 56 K HN 0.238 nan 8.250 nan 0.000 0.475 57 P HA 0.068 nan 4.420 nan 0.000 0.275 57 P C -0.850 176.380 177.300 -0.117 0.000 1.227 57 P CA -0.212 62.818 63.100 -0.117 0.000 0.781 57 P CB 0.886 32.531 31.700 -0.092 0.000 0.906 58 K N 1.675 121.965 120.400 -0.182 0.000 2.726 58 K HA 0.256 4.576 4.320 0.000 0.000 0.209 58 K C 0.292 176.865 176.600 -0.046 0.000 1.082 58 K CA -0.318 55.920 56.287 -0.082 0.000 1.081 58 K CB 0.349 32.827 32.500 -0.038 0.000 0.830 58 K HN 0.407 nan 8.250 nan 0.000 0.470 59 V N -4.010 115.867 119.914 -0.061 0.000 3.155 59 V HA 0.475 4.595 4.120 0.000 0.000 0.313 59 V C 1.600 177.692 176.094 -0.003 0.000 1.162 59 V CA -0.715 61.583 62.300 -0.004 0.000 1.048 59 V CB 1.652 33.497 31.823 0.036 0.000 1.092 59 V HN 0.037 nan 8.190 nan 0.000 0.447 60 S N 1.815 117.524 115.700 0.015 0.000 2.380 60 S HA -0.135 4.335 4.470 0.000 0.000 0.217 60 S C 0.859 175.441 174.600 -0.030 0.000 1.036 60 S CA 2.077 60.276 58.200 -0.002 0.000 1.050 60 S CB -0.826 62.377 63.200 0.005 0.000 1.016 60 S HN 1.206 nan 8.310 nan 0.000 0.419 61 N N 0.896 119.575 118.700 -0.034 0.000 2.898 61 N HA 0.399 5.139 4.740 0.000 0.000 0.245 61 N C -2.117 173.335 175.510 -0.097 0.000 1.185 61 N CA -1.840 51.162 53.050 -0.080 0.000 0.879 61 N CB 1.522 39.968 38.487 -0.067 0.000 1.157 61 N HN 0.226 nan 8.380 nan 0.000 0.503 62 P HA -0.170 nan 4.420 nan 0.000 0.226 62 P C 0.178 177.370 177.300 -0.180 0.000 1.146 62 P CA 1.049 64.065 63.100 -0.140 0.000 0.773 62 P CB 0.440 31.902 31.700 -0.397 0.000 0.772 63 E N 0.626 120.668 120.200 -0.264 0.000 2.204 63 E HA -0.142 4.208 4.350 0.000 0.000 0.195 63 E C 2.094 178.653 176.600 -0.069 0.000 0.990 63 E CA 0.896 57.211 56.400 -0.143 0.000 0.821 63 E CB -1.183 28.462 29.700 -0.091 0.000 0.750 63 E HN 0.483 nan 8.360 nan 0.000 0.477 64 I N -2.403 118.095 120.570 -0.121 0.000 2.614 64 I HA -0.187 3.983 4.170 0.000 0.000 0.258 64 I C 1.333 177.294 176.117 -0.261 0.000 1.189 64 I CA 1.266 62.443 61.300 -0.204 0.000 1.462 64 I CB -0.363 37.451 38.000 -0.310 0.000 1.092 64 I HN -0.020 nan 8.210 nan 0.000 0.442 65 Y N 1.760 122.029 120.300 -0.052 0.000 2.546 65 Y HA 0.213 4.763 4.550 0.000 0.000 0.287 65 Y C 1.299 177.193 175.900 -0.011 0.000 1.158 65 Y CA -0.208 57.873 58.100 -0.030 0.000 1.307 65 Y CB -0.110 38.324 38.460 -0.043 0.000 1.036 65 Y HN -0.073 nan 8.280 nan 0.000 0.532 66 V N 0.798 120.775 119.914 0.104 0.000 2.617 66 V HA 0.107 4.227 4.120 0.000 0.000 0.304 66 V C 1.314 177.445 176.094 0.062 0.000 1.040 66 V CA 1.338 63.695 62.300 0.095 0.000 1.149 66 V CB 0.065 31.948 31.823 0.099 0.000 0.914 66 V HN 0.692 nan 8.190 nan 0.000 0.487 67 G N 3.443 112.277 108.800 0.056 0.000 2.225 67 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 67 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 67 G C 0.101 175.023 174.900 0.036 0.000 0.988 67 G CA 0.048 45.170 45.100 0.036 0.000 0.625 67 G HN 0.625 nan 8.290 nan 0.000 0.527 68 E N 0.265 120.503 120.200 0.063 0.000 2.277 68 E HA 0.538 4.888 4.350 0.000 0.000 0.274 68 E C 0.477 177.118 176.600 0.068 0.000 1.022 68 E CA -0.623 55.828 56.400 0.086 0.000 0.853 68 E CB 2.030 31.819 29.700 0.149 0.000 1.086 68 E HN 0.173 nan 8.360 nan 0.000 0.397 69 V N 3.191 123.133 119.914 0.047 0.000 2.614 69 V HA 0.101 4.221 4.120 0.000 0.000 0.291 69 V C 0.140 176.174 176.094 -0.101 0.000 1.049 69 V CA -0.310 61.942 62.300 -0.079 0.000 1.038 69 V CB 0.526 32.274 31.823 -0.124 0.000 0.980 69 V HN 0.399 nan 8.190 nan 0.000 0.481 70 L N 5.073 126.146 121.223 -0.249 0.000 2.333 70 L HA 0.676 5.016 4.340 0.000 0.000 0.269 70 L C -0.741 175.918 176.870 -0.352 0.000 1.010 70 L CA -0.442 54.310 54.840 -0.147 0.000 0.818 70 L CB 1.805 43.810 42.059 -0.090 0.000 1.306 70 L HN 0.528 nan 8.230 nan 0.000 0.430 71 Y N -0.039 120.296 120.300 0.058 0.000 2.576 71 Y HA 0.644 5.194 4.550 0.000 0.000 0.346 71 Y C -0.268 175.701 175.900 0.115 0.000 1.018 71 Y CA -1.181 56.982 58.100 0.105 0.000 1.050 71 Y CB 1.629 40.140 38.460 0.085 0.000 1.280 71 Y HN 0.129 nan 8.280 nan 0.000 0.474 72 V N 1.633 121.752 119.914 0.341 0.000 2.465 72 V HA 0.207 4.327 4.120 0.000 0.000 0.279 72 V C -0.730 175.502 176.094 0.229 0.000 1.045 72 V CA -0.432 62.032 62.300 0.274 0.000 0.938 72 V CB 1.379 33.425 31.823 0.371 0.000 0.986 72 V HN 0.738 nan 8.190 nan 0.000 0.467 73 D N 3.674 124.183 120.400 0.183 0.000 2.349 73 D HA 0.520 5.160 4.640 0.000 0.000 0.232 73 D C -0.112 176.255 176.300 0.111 0.000 1.071 73 D CA -0.303 53.778 54.000 0.136 0.000 0.832 73 D CB 1.155 42.034 40.800 0.131 0.000 1.086 73 D HN 0.648 nan 8.370 nan 0.000 0.504 74 E N 2.228 122.480 120.200 0.086 0.000 2.586 74 E HA 0.692 5.042 4.350 0.000 0.000 0.232 74 E C -0.270 176.355 176.600 0.041 0.000 0.854 74 E CA -0.937 55.503 56.400 0.068 0.000 0.938 74 E CB 1.122 30.864 29.700 0.070 0.000 1.518 74 E HN 0.115 nan 8.360 nan 0.000 0.400 75 R N 0.000 120.518 120.500 0.031 0.000 2.786 75 R HA 0.000 4.340 4.340 0.000 0.000 0.208 75 R CA 0.000 56.110 56.100 0.017 0.000 0.921 75 R CB 0.000 30.308 30.300 0.014 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535