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 1md2_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLXA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.014 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.880 68.868 0.020 0.000 0.612 2 P HA 0.298 nan 4.420 nan 0.000 0.268 2 P C -0.054 177.253 177.300 0.012 0.000 1.208 2 P CA -0.052 63.058 63.100 0.016 0.000 0.777 2 P CB 0.538 32.254 31.700 0.026 0.000 0.875 3 Q N 0.421 120.225 119.800 0.006 0.000 2.247 3 Q HA 0.096 4.436 4.340 -0.000 0.000 0.211 3 Q C -0.096 175.905 176.000 0.001 0.000 0.861 3 Q CA 0.104 55.909 55.803 0.004 0.000 0.949 3 Q CB 0.201 28.940 28.738 0.001 0.000 1.115 3 Q HN 0.672 nan 8.270 nan 0.000 0.507 4 N N -1.787 116.913 118.700 0.000 0.000 3.046 4 N HA 0.103 4.842 4.740 -0.000 0.000 0.243 4 N C -0.119 175.386 175.510 -0.008 0.000 1.452 4 N CA -0.672 52.374 53.050 -0.005 0.000 0.882 4 N CB 0.144 38.626 38.487 -0.009 0.000 1.425 4 N HN -0.079 nan 8.380 nan 0.000 0.517 5 I N -0.434 120.126 120.570 -0.018 0.000 2.394 5 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 5 I C 0.967 177.066 176.117 -0.031 0.000 1.136 5 I CA 1.496 62.779 61.300 -0.029 0.000 1.425 5 I CB -0.097 37.877 38.000 -0.043 0.000 1.079 5 I HN 0.715 nan 8.210 nan 0.000 0.425 6 T N 0.551 115.088 114.554 -0.028 0.000 2.777 6 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 6 T C 1.441 176.130 174.700 -0.017 0.000 1.040 6 T CA 1.655 63.737 62.100 -0.030 0.000 1.141 6 T CB -0.285 68.565 68.868 -0.030 0.000 0.868 6 T HN 0.384 nan 8.240 nan 0.000 0.444 7 D N 0.789 121.183 120.400 -0.009 0.000 2.144 7 D HA 0.072 4.712 4.640 -0.000 0.000 0.200 7 D C 1.175 177.486 176.300 0.017 0.000 0.978 7 D CA 0.242 54.242 54.000 -0.000 0.000 0.833 7 D CB -0.437 40.362 40.800 -0.001 0.000 0.961 7 D HN 0.318 nan 8.370 nan 0.000 0.470 11 E N -0.778 119.415 120.200 -0.010 0.000 2.482 11 E HA 0.051 4.401 4.350 -0.000 0.000 0.196 11 E C -0.674 175.701 176.600 -0.376 0.000 1.047 11 E CA 0.604 56.887 56.400 -0.196 0.000 0.869 11 E CB 0.010 29.511 29.700 -0.333 0.000 0.836 11 E HN 0.700 nan 8.360 nan 0.000 0.520 12 Y N -0.549 119.778 120.300 0.044 0.000 2.468 12 Y HA 0.228 4.777 4.550 -0.001 0.000 0.342 12 Y C 0.446 176.434 175.900 0.147 0.000 1.021 12 Y CA -0.999 57.171 58.100 0.117 0.000 1.079 12 Y CB 1.058 39.577 38.460 0.098 0.000 1.226 12 Y HN -0.024 nan 8.280 nan 0.000 0.460 13 H N 3.526 122.748 119.070 0.253 0.000 2.615 13 H HA 0.082 4.637 4.556 -0.002 0.000 0.363 13 H C -0.044 175.433 175.328 0.248 0.000 1.148 13 H CA 0.432 56.591 56.048 0.185 0.000 1.401 13 H CB 0.660 30.508 29.762 0.143 0.000 1.461 13 H HN 0.816 nan 8.280 nan 0.000 0.588 14 N N 1.879 120.558 118.700 -0.035 0.000 2.740 14 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 14 N C -0.428 175.142 175.510 0.099 0.000 1.062 14 N CA 1.236 54.317 53.050 0.052 0.000 0.704 14 N CB -1.334 37.295 38.487 0.237 0.000 0.968 14 N HN 0.759 nan 8.380 nan 0.000 0.547 15 T N -2.413 112.130 114.554 -0.018 0.000 2.930 15 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 15 T C -0.139 174.483 174.700 -0.131 0.000 1.052 15 T CA -0.791 61.228 62.100 -0.135 0.000 1.017 15 T CB 3.101 71.832 68.868 -0.228 0.000 1.137 15 T HN 0.321 nan 8.240 nan 0.000 0.511 16 Q N 0.517 120.223 119.800 -0.157 0.000 2.482 16 Q HA 0.558 4.898 4.340 -0.000 0.000 0.286 16 Q C -1.699 174.202 176.000 -0.164 0.000 1.007 16 Q CA -1.217 54.489 55.803 -0.161 0.000 0.801 16 Q CB 1.502 30.123 28.738 -0.196 0.000 1.455 16 Q HN 0.558 nan 8.270 nan 0.000 0.398 17 I N 2.231 122.699 120.570 -0.170 0.000 2.396 17 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 17 I C -0.528 175.463 176.117 -0.211 0.000 0.999 17 I CA -0.335 60.882 61.300 -0.138 0.000 1.310 17 I CB 0.757 38.696 38.000 -0.101 0.000 1.404 17 I HN 0.691 nan 8.210 nan 0.000 0.496 18 H N 3.030 122.064 119.070 -0.060 0.000 2.457 18 H HA 0.393 4.948 4.556 -0.001 0.000 0.335 18 H C -0.292 174.966 175.328 -0.117 0.000 1.115 18 H CA -0.286 55.735 56.048 -0.045 0.000 1.219 18 H CB 1.385 31.146 29.762 -0.002 0.000 1.471 18 H HN 0.393 nan 8.280 nan 0.000 0.491 19 T N 5.145 119.706 114.554 0.012 0.000 2.756 19 T HA 0.138 4.488 4.350 -0.000 0.000 0.290 19 T C 0.787 175.434 174.700 -0.088 0.000 0.985 19 T CA -0.600 61.470 62.100 -0.050 0.000 0.955 19 T CB 0.640 69.486 68.868 -0.037 0.000 0.930 19 T HN 0.304 nan 8.240 nan 0.000 0.451 20 L N 2.226 123.342 121.223 -0.178 0.000 2.269 20 L HA 0.257 4.597 4.340 -0.000 0.000 0.200 20 L C 1.118 177.909 176.870 -0.132 0.000 1.069 20 L CA 0.683 55.360 54.840 -0.273 0.000 0.804 20 L CB -1.016 40.641 42.059 -0.670 0.000 0.987 20 L HN 0.664 nan 8.230 nan 0.000 0.468 21 N N 1.973 120.622 118.700 -0.085 0.000 2.714 21 N HA -0.211 4.528 4.740 -0.000 0.000 0.252 21 N C -0.396 175.127 175.510 0.021 0.000 1.014 21 N CA 1.034 54.072 53.050 -0.021 0.000 0.735 21 N CB -0.794 37.684 38.487 -0.014 0.000 0.924 21 N HN 0.471 nan 8.380 nan 0.000 0.540 22 D N -0.590 119.848 120.400 0.064 0.000 2.623 22 D HA 0.240 4.880 4.640 -0.000 0.000 0.241 22 D C -0.662 175.813 176.300 0.291 0.000 1.241 22 D CA -0.668 53.432 54.000 0.166 0.000 0.788 22 D CB 1.083 42.006 40.800 0.205 0.000 1.413 22 D HN 0.193 nan 8.370 nan 0.000 0.429 23 K N 1.091 121.642 120.400 0.252 0.000 2.180 23 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 23 K C 0.118 176.899 176.600 0.302 0.000 1.014 23 K CA -0.521 55.904 56.287 0.231 0.000 0.913 23 K CB 0.721 33.284 32.500 0.104 0.000 1.008 23 K HN 0.377 nan 8.250 nan 0.000 0.490 24 I N 2.202 122.849 120.570 0.128 0.000 2.556 24 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 24 I C 0.855 177.030 176.117 0.096 0.000 1.114 24 I CA -0.222 60.986 61.300 -0.153 0.000 1.418 24 I CB 0.338 38.325 38.000 -0.023 0.000 1.394 24 I HN 0.684 nan 8.210 nan 0.000 0.552 25 F N 5.207 125.081 119.950 -0.127 0.000 2.219 25 F HA 0.010 4.536 4.527 -0.001 0.000 0.294 25 F C 1.244 177.107 175.800 0.103 0.000 1.086 25 F CA 0.548 58.574 58.000 0.042 0.000 1.330 25 F CB 0.310 39.315 39.000 0.007 0.000 1.047 25 F HN 0.522 nan 8.300 nan 0.000 0.495 26 S N -1.474 114.191 115.700 -0.059 0.000 2.564 26 S HA 0.444 4.914 4.470 -0.000 0.000 0.274 26 S C -1.646 172.738 174.600 -0.360 0.000 1.124 26 S CA -0.584 57.438 58.200 -0.298 0.000 0.869 26 S CB 1.819 64.928 63.200 -0.152 0.000 1.105 26 S HN 0.218 nan 8.310 nan 0.000 0.472 27 Y N 0.965 120.832 120.300 -0.722 0.000 2.346 27 Y HA 0.622 5.173 4.550 0.001 0.000 0.332 27 Y C -0.989 174.709 175.900 -0.336 0.000 0.985 27 Y CA -0.114 57.661 58.100 -0.542 0.000 1.112 27 Y CB 2.053 40.081 38.460 -0.720 0.000 1.170 27 Y HN 0.890 nan 8.280 nan 0.000 0.447 28 T N 6.505 120.562 114.554 -0.828 0.000 2.841 28 T HA 0.481 4.830 4.350 -0.000 0.000 0.283 28 T C -1.318 172.981 174.700 -0.669 0.000 1.000 28 T CA -0.843 60.930 62.100 -0.545 0.000 0.977 28 T CB 1.447 70.131 68.868 -0.307 0.000 0.979 28 T HN 0.719 nan 8.240 nan 0.000 0.446 29 E N 0.513 120.499 120.200 -0.356 0.000 2.383 29 E HA 0.714 5.064 4.350 -0.000 0.000 0.275 29 E C -1.328 175.217 176.600 -0.092 0.000 0.918 29 E CA -0.966 55.308 56.400 -0.211 0.000 0.764 29 E CB 2.038 31.698 29.700 -0.067 0.000 1.252 29 E HN 0.418 nan 8.360 nan 0.000 0.449 30 S N 1.469 117.131 115.700 -0.064 0.000 2.536 30 S HA 0.412 4.881 4.470 -0.000 0.000 0.287 30 S C -0.209 174.381 174.600 -0.017 0.000 1.101 30 S CA -0.816 57.362 58.200 -0.037 0.000 0.950 30 S CB 1.031 64.206 63.200 -0.043 0.000 1.056 30 S HN 0.660 nan 8.310 nan 0.000 0.481 31 L N 2.585 123.802 121.223 -0.010 0.000 2.808 31 L HA 0.743 5.083 4.340 -0.000 0.000 0.246 31 L C 0.687 177.554 176.870 -0.005 0.000 1.153 31 L CA -0.249 54.589 54.840 -0.003 0.000 0.956 31 L CB -0.325 41.735 42.059 0.001 0.000 1.270 31 L HN 0.554 nan 8.230 nan 0.000 0.528 32 A N 0.914 123.728 122.820 -0.009 0.000 2.462 32 A HA 0.566 4.886 4.320 -0.000 0.000 0.243 32 A C 0.981 178.562 177.584 -0.005 0.000 1.076 32 A CA 0.202 52.235 52.037 -0.007 0.000 0.773 32 A CB -0.305 18.689 19.000 -0.011 0.000 1.010 32 A HN 0.434 nan 8.150 nan 0.000 0.493 33 G N 1.213 110.011 108.800 -0.003 0.000 2.272 33 G HA2 0.382 4.341 3.960 -0.000 0.000 0.247 33 G HA3 0.382 4.341 3.960 -0.000 0.000 0.247 33 G C 0.492 175.392 174.900 -0.001 0.000 1.272 33 G CA 0.162 45.262 45.100 -0.001 0.000 0.921 33 G HN 0.931 nan 8.290 nan 0.000 0.495 34 K N 0.612 121.013 120.400 0.002 0.000 3.512 34 K HA -0.138 4.182 4.320 -0.000 0.000 0.309 34 K C 0.722 177.324 176.600 0.003 0.000 1.350 34 K CA 1.078 57.367 56.287 0.003 0.000 0.960 34 K CB -1.004 31.497 32.500 0.002 0.000 1.290 34 K HN 0.621 nan 8.250 nan 0.000 0.454 35 R N 0.838 121.338 120.500 -0.000 0.000 2.688 35 R HA 0.130 4.470 4.340 -0.000 0.000 0.396 35 R C -0.739 175.557 176.300 -0.006 0.000 1.081 35 R CA -0.264 55.834 56.100 -0.003 0.000 1.093 35 R CB 0.484 30.778 30.300 -0.009 0.000 1.338 35 R HN 0.130 nan 8.270 nan 0.000 0.613 36 E N 2.436 122.635 120.200 -0.000 0.000 1.814 36 E HA 0.177 4.526 4.350 -0.000 0.000 0.264 36 E C 0.555 177.155 176.600 -0.000 0.000 1.179 36 E CA 0.128 56.527 56.400 -0.001 0.000 0.972 36 E CB 0.304 30.006 29.700 0.003 0.000 1.077 36 E HN 0.300 nan 8.360 nan 0.000 0.417 37 M N -0.664 118.930 119.600 -0.011 0.000 2.755 37 M HA 0.870 5.349 4.480 -0.000 0.000 0.273 37 M C -1.537 174.733 176.300 -0.049 0.000 1.278 37 M CA -1.247 54.045 55.300 -0.012 0.000 0.819 37 M CB 1.911 34.508 32.600 -0.005 0.000 1.694 37 M HN 0.140 nan 8.290 nan 0.000 0.460 38 A N 1.430 124.215 122.820 -0.057 0.000 2.401 38 A HA 0.933 5.253 4.320 -0.000 0.000 0.310 38 A C -1.319 176.184 177.584 -0.135 0.000 1.075 38 A CA -0.807 51.132 52.037 -0.163 0.000 0.746 38 A CB 1.436 20.358 19.000 -0.130 0.000 1.277 38 A HN 0.834 nan 8.150 nan 0.000 0.425 39 I N 2.200 122.625 120.570 -0.242 0.000 2.582 39 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 39 I C -0.612 175.397 176.117 -0.181 0.000 1.066 39 I CA -0.562 60.656 61.300 -0.138 0.000 1.053 39 I CB 2.020 39.945 38.000 -0.124 0.000 1.241 39 I HN 0.735 nan 8.210 nan 0.000 0.421 40 I N 1.938 122.490 120.570 -0.031 0.000 2.785 40 I HA 0.851 5.021 4.170 -0.000 0.000 0.302 40 I C -0.370 175.752 176.117 0.007 0.000 1.069 40 I CA -0.384 60.895 61.300 -0.035 0.000 1.045 40 I CB 2.418 40.436 38.000 0.029 0.000 1.236 40 I HN 0.609 nan 8.210 nan 0.000 0.429 41 T N 0.333 114.842 114.554 -0.075 0.000 2.901 41 T HA 0.713 5.062 4.350 -0.000 0.000 0.293 41 T C -0.919 173.670 174.700 -0.185 0.000 1.084 41 T CA -0.540 61.559 62.100 -0.001 0.000 1.008 41 T CB 1.772 70.682 68.868 0.070 0.000 1.170 41 T HN 0.472 nan 8.240 nan 0.000 0.509 42 F N 0.528 120.589 119.950 0.185 0.000 2.575 42 F HA 0.528 5.054 4.527 -0.001 0.000 0.330 42 F C 1.770 177.571 175.800 0.002 0.000 1.056 42 F CA -1.337 56.772 58.000 0.181 0.000 0.964 42 F CB 2.049 41.145 39.000 0.161 0.000 1.258 42 F HN 0.824 nan 8.300 nan 0.000 0.484 43 K N -0.144 120.337 120.400 0.136 0.000 2.362 43 K HA -0.151 4.169 4.320 -0.000 0.000 0.200 43 K C 0.651 177.173 176.600 -0.129 0.000 1.046 43 K CA 1.690 57.843 56.287 -0.224 0.000 0.952 43 K CB -0.436 31.999 32.500 -0.109 0.000 0.753 43 K HN 0.638 nan 8.250 nan 0.000 0.466 44 N N 0.437 119.147 118.700 0.017 0.000 2.461 44 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 44 N C 1.091 176.583 175.510 -0.031 0.000 1.134 44 N CA 0.847 53.894 53.050 -0.005 0.000 0.878 44 N CB 0.390 38.896 38.487 0.031 0.000 0.972 44 N HN 0.472 nan 8.380 nan 0.000 0.456 45 G N -1.456 107.315 108.800 -0.049 0.000 2.195 45 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.246 45 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.246 45 G C 0.248 175.100 174.900 -0.081 0.000 0.984 45 G CA 0.068 45.122 45.100 -0.078 0.000 0.633 45 G HN 0.812 nan 8.290 nan 0.000 0.525 46 A N 0.414 123.214 122.820 -0.034 0.000 2.520 46 A HA 0.594 4.914 4.320 -0.000 0.000 0.245 46 A C 0.582 177.997 177.584 -0.283 0.000 1.072 46 A CA 1.578 53.499 52.037 -0.194 0.000 0.761 46 A CB 0.265 19.235 19.000 -0.049 0.000 1.004 46 A HN 0.879 nan 8.150 nan 0.000 0.499 47 T N 2.484 116.639 114.554 -0.666 0.000 2.848 47 T HA 0.662 5.011 4.350 -0.000 0.000 0.285 47 T C -0.988 173.202 174.700 -0.850 0.000 0.995 47 T CA 0.018 61.812 62.100 -0.510 0.000 0.970 47 T CB 0.587 69.284 68.868 -0.285 0.000 0.976 47 T HN 0.389 nan 8.240 nan 0.000 0.441 48 F N 1.564 121.535 119.950 0.035 0.000 2.588 48 F HA 0.579 5.105 4.527 -0.000 0.000 0.314 48 F C 0.099 175.931 175.800 0.054 0.000 1.069 48 F CA -1.138 56.901 58.000 0.065 0.000 0.931 48 F CB 2.034 41.103 39.000 0.114 0.000 1.260 48 F HN 0.490 nan 8.300 nan 0.000 0.465 49 Q N 0.196 120.152 119.800 0.260 0.000 2.399 49 Q HA 0.821 5.161 4.340 -0.000 0.000 0.276 49 Q C -1.888 174.222 176.000 0.183 0.000 1.098 49 Q CA -1.136 54.763 55.803 0.159 0.000 0.827 49 Q CB 2.472 31.277 28.738 0.113 0.000 1.386 49 Q HN 0.439 nan 8.270 nan 0.000 0.443 50 V N 2.265 122.253 119.914 0.123 0.000 2.348 50 V HA 0.181 4.301 4.120 -0.000 0.000 0.270 50 V C 0.031 176.184 176.094 0.099 0.000 1.037 50 V CA -0.481 61.892 62.300 0.121 0.000 0.872 50 V CB 0.695 32.573 31.823 0.091 0.000 1.002 50 V HN 0.772 nan 8.190 nan 0.000 0.464 51 E N 2.569 122.851 120.200 0.136 0.000 2.408 51 E HA 0.195 4.545 4.350 -0.000 0.000 0.259 51 E C -0.332 176.324 176.600 0.093 0.000 1.110 51 E CA -0.421 56.055 56.400 0.126 0.000 0.929 51 E CB 1.140 30.954 29.700 0.189 0.000 0.971 51 E HN 0.462 nan 8.360 nan 0.000 0.438 52 V N 3.754 123.718 119.914 0.082 0.000 2.673 52 V HA 0.010 4.130 4.120 -0.000 0.000 0.303 52 V C -2.028 174.133 176.094 0.112 0.000 1.046 52 V CA -1.134 61.203 62.300 0.063 0.000 1.126 52 V CB 0.157 32.007 31.823 0.046 0.000 0.934 52 V HN 0.601 nan 8.190 nan 0.000 0.487 53 P HA 0.306 nan 4.420 nan 0.000 0.263 53 P C 0.160 177.571 177.300 0.185 0.000 1.195 53 P CA 0.550 63.697 63.100 0.079 0.000 0.762 53 P CB 0.573 32.260 31.700 -0.021 0.000 0.799 54 G N 0.581 109.597 108.800 0.360 0.000 2.866 54 G HA2 0.385 4.345 3.960 -0.000 0.000 0.289 54 G HA3 0.385 4.345 3.960 -0.000 0.000 0.289 54 G C 0.627 175.554 174.900 0.045 0.000 1.396 54 G CA -0.348 44.822 45.100 0.116 0.000 0.848 54 G HN 0.327 nan 8.290 nan 0.000 0.515 55 S N -0.572 115.109 115.700 -0.031 0.000 2.555 55 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 55 S C 1.803 176.342 174.600 -0.102 0.000 0.978 55 S CA 1.434 59.608 58.200 -0.043 0.000 0.934 55 S CB -0.034 63.144 63.200 -0.036 0.000 0.766 55 S HN 0.682 nan 8.310 nan 0.000 0.533 56 Q N 1.103 120.768 119.800 -0.225 0.000 2.435 56 Q HA -0.001 4.339 4.340 -0.000 0.000 0.207 56 Q C -0.406 175.388 176.000 -0.343 0.000 0.956 56 Q CA 0.799 56.408 55.803 -0.323 0.000 0.917 56 Q CB -0.715 27.733 28.738 -0.483 0.000 0.997 56 Q HN 0.764 nan 8.270 nan 0.000 0.497 57 H N 1.293 120.320 119.070 -0.072 0.000 2.473 57 H HA 0.443 5.000 4.556 0.001 0.000 0.327 57 H C 0.283 175.600 175.328 -0.019 0.000 1.105 57 H CA -0.809 55.209 56.048 -0.050 0.000 1.280 57 H CB 1.313 31.051 29.762 -0.040 0.000 1.450 57 H HN 0.242 nan 8.280 nan 0.000 0.492 58 I N -0.985 119.663 120.570 0.129 0.000 2.834 58 I HA 0.188 4.358 4.170 -0.000 0.000 0.305 58 I C 0.325 176.488 176.117 0.076 0.000 1.008 58 I CA -0.750 60.599 61.300 0.082 0.000 1.273 58 I CB 1.033 39.075 38.000 0.070 0.000 1.432 58 I HN 0.468 nan 8.210 nan 0.000 0.557 59 D N 1.775 122.206 120.400 0.052 0.000 2.133 59 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 59 D C 2.319 178.640 176.300 0.035 0.000 0.997 59 D CA 2.196 56.219 54.000 0.038 0.000 0.840 59 D CB -0.281 40.537 40.800 0.030 0.000 0.947 59 D HN 0.800 nan 8.370 nan 0.000 0.452 60 S N 0.085 115.811 115.700 0.042 0.000 2.442 60 S HA -0.201 4.268 4.470 -0.000 0.000 0.236 60 S C 1.749 176.373 174.600 0.039 0.000 1.007 60 S CA 0.812 59.037 58.200 0.041 0.000 0.965 60 S CB -0.417 62.813 63.200 0.050 0.000 0.773 60 S HN 0.346 nan 8.310 nan 0.000 0.504 61 Q N 0.472 120.300 119.800 0.046 0.000 2.378 61 Q HA 0.099 4.438 4.340 -0.000 0.000 0.205 61 Q C 1.802 177.782 176.000 -0.034 0.000 0.954 61 Q CA 0.475 56.294 55.803 0.027 0.000 0.901 61 Q CB -0.021 28.753 28.738 0.060 0.000 0.981 61 Q HN 0.383 nan 8.270 nan 0.000 0.483 62 K N 1.633 122.017 120.400 -0.026 0.000 2.026 62 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 62 K C 1.955 178.534 176.600 -0.034 0.000 1.048 62 K CA 1.564 57.822 56.287 -0.049 0.000 0.929 62 K CB -0.280 32.208 32.500 -0.020 0.000 0.713 62 K HN 0.355 nan 8.250 nan 0.000 0.439 63 K N 0.437 120.830 120.400 -0.011 0.000 2.097 63 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 63 K C 2.150 178.748 176.600 -0.004 0.000 1.049 63 K CA 1.396 57.681 56.287 -0.004 0.000 0.933 63 K CB -0.289 32.214 32.500 0.005 0.000 0.717 63 K HN 0.003 nan 8.250 nan 0.000 0.442 64 A N 1.703 124.522 122.820 -0.002 0.000 1.968 64 A HA 0.012 4.331 4.320 -0.000 0.000 0.217 64 A C 2.145 179.728 177.584 -0.002 0.000 1.169 64 A CA 0.858 52.899 52.037 0.006 0.000 0.638 64 A CB -0.508 18.504 19.000 0.020 0.000 0.812 64 A HN 0.297 nan 8.150 nan 0.000 0.446 65 I N -0.211 120.338 120.570 -0.034 0.000 2.179 65 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 65 I C 2.398 178.507 176.117 -0.013 0.000 1.088 65 I CA 1.225 62.496 61.300 -0.048 0.000 1.357 65 I CB -0.273 37.641 38.000 -0.143 0.000 1.051 65 I HN 0.271 nan 8.210 nan 0.000 0.409 66 E N 0.545 120.738 120.200 -0.013 0.000 2.077 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 66 E C 2.157 178.766 176.600 0.016 0.000 0.989 66 E CA 1.059 57.462 56.400 0.005 0.000 0.800 66 E CB -0.445 29.256 29.700 0.001 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.224 120.731 120.500 0.013 0.000 2.096 67 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 67 R C 2.316 178.631 176.300 0.025 0.000 1.127 67 R CA 1.511 57.621 56.100 0.016 0.000 0.968 67 R CB -0.181 30.128 30.300 0.013 0.000 0.861 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 M N 1.234 120.853 119.600 0.032 0.000 2.117 68 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 68 M C 1.622 177.965 176.300 0.073 0.000 1.065 68 M CA 1.840 57.169 55.300 0.048 0.000 1.114 68 M CB 0.003 32.635 32.600 0.054 0.000 1.361 68 M HN 0.010 nan 8.290 nan 0.000 0.408 69 K N -0.210 120.238 120.400 0.079 0.000 2.097 69 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 69 K C 1.578 178.235 176.600 0.095 0.000 1.049 69 K CA 1.459 57.825 56.287 0.131 0.000 0.933 69 K CB -0.359 32.213 32.500 0.120 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.226 120.652 120.400 0.043 0.000 2.117 70 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 70 D C 1.846 178.137 176.300 -0.015 0.000 0.987 70 D CA 1.350 55.352 54.000 0.003 0.000 0.829 70 D CB -0.445 40.357 40.800 0.004 0.000 0.961 70 D HN 0.119 nan 8.370 nan 0.000 0.460 71 T N 1.132 115.693 114.554 0.012 0.000 2.746 71 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 71 T C 2.212 176.919 174.700 0.012 0.000 1.039 71 T CA 0.538 62.644 62.100 0.010 0.000 1.142 71 T CB -0.238 68.645 68.868 0.025 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.536 121.788 121.223 0.049 0.000 2.046 72 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 72 L C 2.853 179.675 176.870 -0.079 0.000 1.077 72 L CA 1.366 56.258 54.840 0.087 0.000 0.747 72 L CB -0.547 41.662 42.059 0.249 0.000 0.896 72 L HN 0.176 nan 8.230 nan 0.000 0.432 73 R N 0.784 121.092 120.500 -0.320 0.000 2.073 73 R HA -0.206 4.133 4.340 -0.000 0.000 0.234 73 R C 2.366 178.513 176.300 -0.255 0.000 1.134 73 R CA 1.812 57.514 56.100 -0.664 0.000 0.952 73 R CB -0.313 29.633 30.300 -0.590 0.000 0.850 73 R HN 0.330 nan 8.270 nan 0.000 0.433 74 I N 0.485 120.972 120.570 -0.140 0.000 2.439 74 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 74 I C 2.158 178.240 176.117 -0.057 0.000 1.139 74 I CA 1.276 62.526 61.300 -0.082 0.000 1.438 74 I CB -0.130 37.836 38.000 -0.056 0.000 1.085 74 I HN 0.340 nan 8.210 nan 0.000 0.427 75 A N 0.384 123.188 122.820 -0.028 0.000 1.883 75 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 75 A C 2.248 179.826 177.584 -0.011 0.000 1.186 75 A CA 2.017 54.054 52.037 0.001 0.000 0.624 75 A CB -1.288 17.739 19.000 0.046 0.000 0.822 75 A HN 0.646 nan 8.150 nan 0.000 0.444 76 Y N 0.583 120.827 120.300 -0.094 0.000 2.097 76 Y HA -0.188 4.363 4.550 0.000 0.000 0.282 76 Y C 1.943 177.788 175.900 -0.092 0.000 1.152 76 Y CA 2.010 60.055 58.100 -0.093 0.000 1.136 76 Y CB -0.422 37.962 38.460 -0.127 0.000 0.975 76 Y HN 0.209 nan 8.280 nan 0.000 0.498 77 L N -0.407 120.676 121.223 -0.234 0.000 2.201 77 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 77 L C 2.170 178.901 176.870 -0.232 0.000 1.105 77 L CA 1.756 56.436 54.840 -0.266 0.000 0.775 77 L CB -0.791 41.208 42.059 -0.100 0.000 0.913 77 L HN 0.399 nan 8.230 nan 0.000 0.440 78 T N -4.556 109.898 114.554 -0.166 0.000 3.107 78 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 78 T C 0.633 175.262 174.700 -0.119 0.000 1.096 78 T CA -0.204 61.825 62.100 -0.119 0.000 1.012 78 T CB -0.040 68.785 68.868 -0.072 0.000 0.977 78 T HN 0.372 nan 8.240 nan 0.000 0.527 79 E N 0.245 120.342 120.200 -0.172 0.000 2.586 79 E HA -0.188 4.161 4.350 -0.000 0.000 0.259 79 E C 0.313 176.888 176.600 -0.041 0.000 1.107 79 E CA 0.077 56.402 56.400 -0.125 0.000 0.754 79 E CB -2.122 27.510 29.700 -0.114 0.000 1.335 79 E HN 0.855 nan 8.360 nan 0.000 0.411 80 A N 1.381 124.186 122.820 -0.026 0.000 2.511 80 A HA 0.142 4.461 4.320 -0.000 0.000 0.242 80 A C 0.507 178.122 177.584 0.051 0.000 1.069 80 A CA 0.185 52.228 52.037 0.009 0.000 0.763 80 A CB 0.469 19.474 19.000 0.009 0.000 1.001 80 A HN 0.206 nan 8.150 nan 0.000 0.498 81 K N 2.256 122.686 120.400 0.051 0.000 2.379 81 K HA 0.317 4.636 4.320 -0.000 0.000 0.284 81 K C -0.798 175.853 176.600 0.084 0.000 1.044 81 K CA -0.139 56.194 56.287 0.077 0.000 0.974 81 K CB 0.350 32.879 32.500 0.049 0.000 0.962 81 K HN 0.448 nan 8.250 nan 0.000 0.474 82 V N 4.938 124.933 119.914 0.136 0.000 2.406 82 V HA 0.024 4.143 4.120 -0.000 0.000 0.272 82 V C 1.332 177.435 176.094 0.015 0.000 1.043 82 V CA -0.111 62.249 62.300 0.101 0.000 0.915 82 V CB 1.203 33.163 31.823 0.227 0.000 0.988 82 V HN 0.936 nan 8.190 nan 0.000 0.466 83 E N 4.595 124.790 120.200 -0.009 0.000 2.011 83 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 83 E C 0.330 176.886 176.600 -0.073 0.000 0.980 83 E CA 0.834 57.214 56.400 -0.034 0.000 0.814 83 E CB 0.390 30.077 29.700 -0.022 0.000 0.775 83 E HN 0.633 nan 8.360 nan 0.000 0.454 84 K N -0.068 120.288 120.400 -0.074 0.000 2.443 84 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 84 K C -1.169 175.356 176.600 -0.125 0.000 0.972 84 K CA -0.611 55.616 56.287 -0.100 0.000 0.833 84 K CB 2.224 34.681 32.500 -0.073 0.000 1.317 84 K HN 0.031 nan 8.250 nan 0.000 0.441 85 L N 1.197 122.321 121.223 -0.166 0.000 2.362 85 L HA 0.443 4.782 4.340 -0.000 0.000 0.275 85 L C -0.658 176.128 176.870 -0.139 0.000 0.998 85 L CA -1.019 53.698 54.840 -0.204 0.000 0.820 85 L CB 1.859 43.660 42.059 -0.430 0.000 1.270 85 L HN 0.666 nan 8.230 nan 0.000 0.415 86 C N 5.341 124.546 119.300 -0.158 0.000 2.325 86 C HA 0.730 5.190 4.460 -0.000 0.000 0.347 86 C C 0.265 175.104 174.990 -0.251 0.000 1.263 86 C CA -0.408 58.491 59.018 -0.197 0.000 1.806 86 C CB -0.214 27.382 27.740 -0.240 0.000 2.405 86 C HN 0.631 nan 8.230 nan 0.000 0.537 87 V N 4.716 124.514 119.914 -0.194 0.000 3.040 87 V HA 0.709 4.828 4.120 -0.000 0.000 0.312 87 V C -0.839 175.115 176.094 -0.235 0.000 1.115 87 V CA -0.944 61.282 62.300 -0.123 0.000 0.998 87 V CB 1.706 33.665 31.823 0.227 0.000 1.042 87 V HN 0.914 nan 8.190 nan 0.000 0.433 88 W N 3.035 124.347 121.300 0.019 0.000 2.316 88 W HA 0.362 5.024 4.660 0.002 0.000 0.311 88 W C 0.400 176.841 176.519 -0.130 0.000 1.217 88 W CA -0.138 57.188 57.345 -0.031 0.000 1.199 88 W CB 1.511 30.975 29.460 0.007 0.000 1.202 88 W HN 1.001 nan 8.180 nan 0.000 0.528 89 N N 1.110 119.773 118.700 -0.061 0.000 2.235 89 N HA -0.133 4.606 4.740 -0.000 0.000 0.209 89 N C 0.275 175.745 175.510 -0.067 0.000 1.122 89 N CA 0.007 52.812 53.050 -0.408 0.000 0.845 89 N CB -0.480 37.708 38.487 -0.498 0.000 1.004 89 N HN 0.266 nan 8.380 nan 0.000 0.499 90 N N 0.182 118.924 118.700 0.070 0.000 2.251 90 N HA 0.059 4.798 4.740 -0.000 0.000 0.217 90 N C -0.595 174.970 175.510 0.092 0.000 1.124 90 N CA -0.021 53.079 53.050 0.084 0.000 0.843 90 N CB 0.344 38.882 38.487 0.085 0.000 1.024 90 N HN -0.027 nan 8.380 nan 0.000 0.501 91 K N 0.235 120.718 120.400 0.139 0.000 2.426 91 K HA 0.427 4.746 4.320 -0.000 0.000 0.251 91 K C -0.725 176.005 176.600 0.217 0.000 0.941 91 K CA -0.362 56.012 56.287 0.145 0.000 0.808 91 K CB 2.034 34.624 32.500 0.150 0.000 1.265 91 K HN 0.251 nan 8.250 nan 0.000 0.432 92 T N -0.831 113.811 114.554 0.146 0.000 2.841 92 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 92 T C -2.440 172.299 174.700 0.064 0.000 0.991 92 T CA -1.826 60.346 62.100 0.119 0.000 0.966 92 T CB 1.297 70.206 68.868 0.067 0.000 0.962 92 T HN 0.160 nan 8.240 nan 0.000 0.438 93 P HA 0.203 nan 4.420 nan 0.000 0.269 93 P C -0.124 177.290 177.300 0.189 0.000 1.217 93 P CA -0.300 62.808 63.100 0.014 0.000 0.783 93 P CB 0.195 31.870 31.700 -0.041 0.000 0.898 94 H N -0.269 118.851 119.070 0.084 0.000 3.038 94 H HA 0.249 4.804 4.556 -0.002 0.000 0.338 94 H C 0.427 175.954 175.328 0.331 0.000 1.041 94 H CA -0.074 56.121 56.048 0.245 0.000 1.394 94 H CB -0.291 29.687 29.762 0.360 0.000 1.357 94 H HN 0.420 nan 8.280 nan 0.000 0.600 95 A N 4.669 127.765 122.820 0.460 0.000 2.276 95 A HA 0.403 4.723 4.320 -0.000 0.000 0.316 95 A C 0.332 178.172 177.584 0.427 0.000 1.229 95 A CA -0.721 51.573 52.037 0.429 0.000 0.851 95 A CB 0.160 19.419 19.000 0.432 0.000 1.165 95 A HN 0.689 nan 8.150 nan 0.000 0.513 96 I N 2.402 123.161 120.570 0.315 0.000 2.533 96 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 96 I C 1.302 177.493 176.117 0.123 0.000 1.109 96 I CA 0.233 61.620 61.300 0.145 0.000 1.412 96 I CB 1.434 39.498 38.000 0.107 0.000 1.396 96 I HN 0.801 nan 8.210 nan 0.000 0.543 97 A N 5.384 128.074 122.820 -0.216 0.000 2.013 97 A HA 0.721 5.041 4.320 -0.000 0.000 0.204 97 A C 0.774 178.217 177.584 -0.235 0.000 1.262 97 A CA 0.715 52.473 52.037 -0.464 0.000 0.800 97 A CB 0.300 18.517 19.000 -1.305 0.000 0.909 97 A HN 0.750 nan 8.150 nan 0.000 0.472 98 A N -1.078 121.622 122.820 -0.200 0.000 2.612 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 98 A C -1.402 176.125 177.584 -0.096 0.000 1.075 98 A CA -0.256 51.708 52.037 -0.121 0.000 0.680 98 A CB 0.716 19.640 19.000 -0.128 0.000 1.279 98 A HN 0.649 nan 8.150 nan 0.000 0.411 99 I N 1.081 121.618 120.570 -0.055 0.000 2.582 99 I HA 0.655 4.824 4.170 -0.000 0.000 0.292 99 I C -0.334 175.766 176.117 -0.028 0.000 1.066 99 I CA -0.319 60.957 61.300 -0.040 0.000 1.053 99 I CB 2.218 40.215 38.000 -0.005 0.000 1.241 99 I HN 0.862 nan 8.210 nan 0.000 0.421 100 S N 7.255 122.937 115.700 -0.030 0.000 2.513 100 S HA 0.729 5.199 4.470 -0.000 0.000 0.299 100 S C -0.800 173.797 174.600 -0.005 0.000 1.087 100 S CA -0.894 57.295 58.200 -0.018 0.000 1.012 100 S CB 1.906 65.091 63.200 -0.025 0.000 1.044 100 S HN 0.609 nan 8.310 nan 0.000 0.485 101 M N 2.317 121.919 119.600 0.003 0.000 2.393 101 M HA 0.781 5.261 4.480 -0.000 0.000 0.316 101 M C -0.532 175.772 176.300 0.006 0.000 1.087 101 M CA -0.512 54.795 55.300 0.013 0.000 0.937 101 M CB 2.224 34.835 32.600 0.019 0.000 1.668 101 M HN 1.031 nan 8.290 nan 0.000 0.438 102 A N 2.436 125.261 122.820 0.008 0.000 2.605 102 A HA 0.573 4.893 4.320 -0.000 0.000 0.294 102 A C -1.093 176.496 177.584 0.007 0.000 1.062 102 A CA -1.093 50.947 52.037 0.004 0.000 0.682 102 A CB 1.146 20.145 19.000 -0.001 0.000 1.278 102 A HN 1.002 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.703 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667