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 1z5l_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.123 176.000 0.204 0.000 1.003 2 Q CA 0.000 55.935 55.803 0.220 0.000 1.022 2 Q CB 0.000 28.837 28.738 0.165 0.000 1.108 3 K N 1.819 122.381 120.400 0.271 0.000 2.213 3 K HA 0.385 4.697 4.320 -0.014 0.000 0.270 3 K C -0.439 176.294 176.600 0.223 0.000 1.002 3 K CA -0.564 55.850 56.287 0.213 0.000 0.868 3 K CB 1.881 34.495 32.500 0.191 0.000 1.093 3 K HN 0.460 nan 8.250 nan 0.000 0.454 4 T N 3.688 118.337 114.554 0.157 0.000 2.794 4 T HA 0.256 4.598 4.350 -0.014 0.000 0.296 4 T C -2.424 172.324 174.700 0.080 0.000 0.949 4 T CA -1.979 60.197 62.100 0.127 0.000 1.101 4 T CB 0.421 69.353 68.868 0.107 0.000 0.905 4 T HN 0.194 nan 8.240 nan 0.000 0.516 5 P HA 0.119 nan 4.420 nan 0.000 0.267 5 P C -0.737 176.582 177.300 0.032 0.000 1.205 5 P CA -0.089 63.017 63.100 0.010 0.000 0.765 5 P CB 0.336 31.936 31.700 -0.166 0.000 0.828 6 Q N 2.935 122.767 119.800 0.055 0.000 2.230 6 Q HA 0.509 4.840 4.340 -0.014 0.000 0.253 6 Q C -1.055 174.968 176.000 0.038 0.000 0.919 6 Q CA -0.607 55.223 55.803 0.044 0.000 0.908 6 Q CB 0.668 29.432 28.738 0.043 0.000 1.245 6 Q HN 0.389 nan 8.270 nan 0.000 0.437 7 I N 2.898 123.500 120.570 0.052 0.000 2.498 7 I HA 0.325 4.486 4.170 -0.014 0.000 0.290 7 I C -0.819 175.371 176.117 0.123 0.000 1.032 7 I CA -0.593 60.749 61.300 0.070 0.000 1.073 7 I CB 2.265 40.290 38.000 0.042 0.000 1.251 7 I HN 0.581 nan 8.210 nan 0.000 0.426 8 Q N 4.609 124.526 119.800 0.196 0.000 2.347 8 Q HA 0.712 5.044 4.340 -0.014 0.000 0.271 8 Q C -1.553 174.644 176.000 0.330 0.000 1.064 8 Q CA -0.758 55.215 55.803 0.283 0.000 0.800 8 Q CB 3.514 32.455 28.738 0.339 0.000 1.304 8 Q HN 0.402 nan 8.270 nan 0.000 0.438 9 V N 3.344 123.451 119.914 0.321 0.000 2.577 9 V HA 0.656 4.767 4.120 -0.014 0.000 0.303 9 V C -1.265 175.050 176.094 0.367 0.000 1.042 9 V CA -0.789 61.624 62.300 0.188 0.000 0.872 9 V CB 0.669 32.595 31.823 0.172 0.000 0.998 9 V HN 0.765 nan 8.190 nan 0.000 0.423 10 Y N 1.315 121.688 120.300 0.122 0.000 2.677 10 Y HA 0.798 5.339 4.550 -0.015 0.000 0.334 10 Y C -0.458 175.434 175.900 -0.013 0.000 1.196 10 Y CA -1.149 57.044 58.100 0.156 0.000 1.059 10 Y CB 1.082 39.603 38.460 0.101 0.000 1.315 10 Y HN 0.354 nan 8.280 nan 0.000 0.455 11 S N 1.526 117.343 115.700 0.195 0.000 2.654 11 S HA 0.423 4.885 4.470 -0.014 0.000 0.283 11 S C 0.804 175.445 174.600 0.069 0.000 1.180 11 S CA -1.036 57.195 58.200 0.051 0.000 1.021 11 S CB 1.705 65.040 63.200 0.226 0.000 1.018 11 S HN 0.697 nan 8.310 nan 0.000 0.532 12 R N 0.558 121.004 120.500 -0.089 0.000 2.075 12 R HA -0.001 4.331 4.340 -0.014 0.000 0.232 12 R C 0.066 176.160 176.300 -0.343 0.000 1.126 12 R CA 1.330 57.250 56.100 -0.300 0.000 0.963 12 R CB -0.160 29.764 30.300 -0.627 0.000 0.858 12 R HN 0.646 nan 8.270 nan 0.000 0.435 13 H N -0.819 118.301 119.070 0.084 0.000 2.670 13 H HA 0.341 4.888 4.556 -0.014 0.000 0.361 13 H C -2.251 173.138 175.328 0.101 0.000 1.169 13 H CA -2.872 53.219 56.048 0.071 0.000 1.198 13 H CB 0.977 30.763 29.762 0.040 0.000 1.700 13 H HN -0.140 nan 8.280 nan 0.000 0.542 14 P HA -0.010 nan 4.420 nan 0.000 0.258 14 P C -2.376 175.031 177.300 0.177 0.000 1.172 14 P CA -0.627 62.575 63.100 0.170 0.000 0.762 14 P CB -0.336 31.434 31.700 0.117 0.000 0.764 15 P HA 0.132 nan 4.420 nan 0.000 0.281 15 P C -0.501 176.887 177.300 0.146 0.000 1.286 15 P CA 0.193 63.432 63.100 0.231 0.000 0.772 15 P CB 0.632 32.629 31.700 0.495 0.000 0.862 16 E N 3.682 123.922 120.200 0.067 0.000 2.199 16 E HA 0.234 4.576 4.350 -0.014 0.000 0.269 16 E C -0.491 176.118 176.600 0.014 0.000 0.899 16 E CA -0.934 55.491 56.400 0.042 0.000 0.772 16 E CB 0.777 30.489 29.700 0.021 0.000 1.155 16 E HN 0.213 nan 8.360 nan 0.000 0.408 17 N N 2.213 120.933 118.700 0.034 0.000 2.407 17 N HA 0.112 4.844 4.740 -0.014 0.000 0.250 17 N C 0.926 176.430 175.510 -0.009 0.000 1.236 17 N CA 1.496 54.560 53.050 0.023 0.000 0.879 17 N CB 0.920 39.434 38.487 0.046 0.000 1.088 17 N HN 0.891 nan 8.380 nan 0.000 0.450 18 G N 0.783 109.567 108.800 -0.027 0.000 2.245 18 G HA2 -0.339 3.613 3.960 -0.014 0.000 0.264 18 G HA3 -0.339 3.613 3.960 -0.014 0.000 0.264 18 G C 0.266 175.128 174.900 -0.063 0.000 0.985 18 G CA 0.746 45.825 45.100 -0.036 0.000 0.625 18 G HN 0.660 nan 8.290 nan 0.000 0.536 19 K N 1.612 121.961 120.400 -0.085 0.000 2.263 19 K HA 0.523 4.835 4.320 -0.014 0.000 0.272 19 K C -2.400 174.114 176.600 -0.144 0.000 1.033 19 K CA -2.300 53.932 56.287 -0.091 0.000 0.884 19 K CB 1.263 33.724 32.500 -0.065 0.000 1.107 19 K HN -0.046 nan 8.250 nan 0.000 0.460 20 P HA -0.080 nan 4.420 nan 0.000 0.260 20 P C -1.009 176.236 177.300 -0.092 0.000 1.172 20 P CA 0.310 63.340 63.100 -0.116 0.000 0.760 20 P CB 0.449 32.115 31.700 -0.058 0.000 0.773 21 N N 2.561 121.193 118.700 -0.114 0.000 3.167 21 N HA 0.542 5.273 4.740 -0.014 0.000 0.323 21 N C -1.230 174.403 175.510 0.206 0.000 1.478 21 N CA -0.738 52.349 53.050 0.063 0.000 0.753 21 N CB 1.356 39.820 38.487 -0.039 0.000 1.721 21 N HN 0.088 nan 8.380 nan 0.000 0.618 22 I N 1.619 122.318 120.570 0.215 0.000 2.436 22 I HA 0.332 4.493 4.170 -0.014 0.000 0.289 22 I C -0.736 175.319 176.117 -0.103 0.000 1.010 22 I CA -0.776 60.575 61.300 0.086 0.000 1.098 22 I CB 2.100 40.092 38.000 -0.013 0.000 1.266 22 I HN 0.292 nan 8.210 nan 0.000 0.434 23 L N 7.477 128.440 121.223 -0.433 0.000 2.289 23 L HA 0.514 4.846 4.340 -0.014 0.000 0.285 23 L C -0.556 175.999 176.870 -0.525 0.000 1.049 23 L CA 0.054 54.372 54.840 -0.870 0.000 0.804 23 L CB 0.704 41.721 42.059 -1.737 0.000 1.195 23 L HN 0.500 nan 8.230 nan 0.000 0.428 24 N N 3.170 121.503 118.700 -0.611 0.000 2.370 24 N HA 0.468 5.199 4.740 -0.014 0.000 0.303 24 N C -1.450 173.732 175.510 -0.546 0.000 1.103 24 N CA -0.352 52.340 53.050 -0.596 0.000 0.848 24 N CB 1.941 39.784 38.487 -1.074 0.000 1.235 24 N HN 0.611 nan 8.380 nan 0.000 0.496 25 c N 3.025 121.468 118.600 -0.262 0.000 2.442 25 c HA 0.447 5.009 4.570 -0.014 0.000 0.335 25 c C -1.430 172.730 174.090 0.117 0.000 1.134 25 c CA -0.713 55.565 56.329 -0.086 0.000 1.344 25 c CB -0.959 41.505 42.510 -0.077 0.000 1.956 25 c HN 0.680 nan 8.230 nan 0.000 0.438 26 Y N 5.731 126.075 120.300 0.073 0.000 2.334 26 Y HA 0.686 5.229 4.550 -0.013 0.000 0.336 26 Y C -0.610 175.391 175.900 0.168 0.000 0.960 26 Y CA -0.725 57.478 58.100 0.172 0.000 1.164 26 Y CB 1.452 40.084 38.460 0.286 0.000 1.155 26 Y HN 0.560 nan 8.280 nan 0.000 0.478 27 V N 6.468 126.401 119.914 0.033 0.000 2.384 27 V HA 0.604 4.715 4.120 -0.014 0.000 0.287 27 V C -0.065 176.067 176.094 0.064 0.000 1.020 27 V CA -0.406 61.908 62.300 0.024 0.000 0.850 27 V CB 1.313 33.139 31.823 0.004 0.000 0.987 27 V HN 0.879 nan 8.190 nan 0.000 0.436 28 T N 1.046 115.620 114.554 0.033 0.000 2.831 28 T HA 0.634 4.976 4.350 -0.014 0.000 0.287 28 T C -0.051 174.741 174.700 0.154 0.000 1.070 28 T CA -0.564 61.550 62.100 0.023 0.000 1.010 28 T CB 1.793 70.531 68.868 -0.217 0.000 1.264 28 T HN 0.427 nan 8.240 nan 0.000 0.532 29 Q N -0.822 119.013 119.800 0.060 0.000 2.489 29 Q HA -0.129 4.203 4.340 -0.014 0.000 0.259 29 Q C -0.551 175.526 176.000 0.129 0.000 0.934 29 Q CA 1.074 56.917 55.803 0.067 0.000 1.131 29 Q CB -2.424 26.355 28.738 0.068 0.000 1.472 29 Q HN 0.733 nan 8.270 nan 0.000 0.560 30 F N -1.711 118.273 119.950 0.057 0.000 2.497 30 F HA 0.854 5.370 4.527 -0.018 0.000 0.331 30 F C -0.062 175.885 175.800 0.245 0.000 1.060 30 F CA -1.028 56.962 58.000 -0.017 0.000 0.989 30 F CB 1.399 40.175 39.000 -0.374 0.000 1.245 30 F HN 0.087 nan 8.300 nan 0.000 0.486 31 H N 0.111 119.369 119.070 0.314 0.000 3.140 31 H HA 0.430 4.978 4.556 -0.014 0.000 0.336 31 H C -3.215 172.353 175.328 0.399 0.000 1.142 31 H CA -1.481 54.758 56.048 0.319 0.000 1.308 31 H CB 2.327 32.228 29.762 0.232 0.000 1.970 31 H HN 0.429 nan 8.280 nan 0.000 0.521 32 P HA 0.147 nan 4.420 nan 0.000 0.275 32 P C -2.138 174.882 177.300 -0.466 0.000 1.266 32 P CA -1.456 61.169 63.100 -0.791 0.000 0.793 32 P CB 0.417 31.761 31.700 -0.593 0.000 1.074 33 P HA -0.125 nan 4.420 nan 0.000 0.236 33 P C -0.447 176.645 177.300 -0.347 0.000 1.172 33 P CA 1.104 63.610 63.100 -0.990 0.000 0.759 33 P CB -0.551 30.286 31.700 -1.438 0.000 0.843 34 H N 0.202 119.264 119.070 -0.013 0.000 2.723 34 H HA 0.534 5.081 4.556 -0.014 0.000 0.294 34 H C 0.298 175.660 175.328 0.057 0.000 1.079 34 H CA -0.446 55.597 56.048 -0.008 0.000 1.411 34 H CB 0.685 30.401 29.762 -0.076 0.000 1.439 34 H HN 0.055 nan 8.280 nan 0.000 0.474 35 I N 1.840 122.464 120.570 0.089 0.000 3.006 35 I HA 0.279 4.440 4.170 -0.014 0.000 0.306 35 I C -1.417 174.666 176.117 -0.056 0.000 1.250 35 I CA -0.981 60.295 61.300 -0.040 0.000 0.996 35 I CB 2.465 40.232 38.000 -0.387 0.000 1.261 35 I HN 0.514 nan 8.210 nan 0.000 0.442 36 E N 6.053 126.208 120.200 -0.075 0.000 2.218 36 E HA 0.598 4.940 4.350 -0.014 0.000 0.263 36 E C -1.841 174.710 176.600 -0.082 0.000 0.879 36 E CA -0.281 56.082 56.400 -0.062 0.000 0.762 36 E CB 1.375 31.050 29.700 -0.042 0.000 1.166 36 E HN 0.434 nan 8.360 nan 0.000 0.415 37 I N 4.429 124.954 120.570 -0.075 0.000 2.465 37 I HA 0.372 4.534 4.170 -0.014 0.000 0.291 37 I C -0.497 175.584 176.117 -0.061 0.000 1.014 37 I CA -0.670 60.585 61.300 -0.075 0.000 1.093 37 I CB 1.719 39.675 38.000 -0.074 0.000 1.267 37 I HN 0.505 nan 8.210 nan 0.000 0.431 38 Q N 6.222 125.984 119.800 -0.063 0.000 2.359 38 Q HA 0.712 5.043 4.340 -0.014 0.000 0.274 38 Q C -1.643 174.315 176.000 -0.069 0.000 1.074 38 Q CA -1.011 54.756 55.803 -0.059 0.000 0.810 38 Q CB 2.894 31.603 28.738 -0.049 0.000 1.342 38 Q HN 0.537 nan 8.270 nan 0.000 0.427 39 M N 3.073 122.633 119.600 -0.067 0.000 2.300 39 M HA 0.503 4.975 4.480 -0.014 0.000 0.348 39 M C -0.999 175.276 176.300 -0.042 0.000 1.151 39 M CA -0.611 54.646 55.300 -0.071 0.000 1.046 39 M CB 1.461 34.005 32.600 -0.093 0.000 1.647 39 M HN 0.562 nan 8.290 nan 0.000 0.451 40 L N 2.463 123.663 121.223 -0.040 0.000 2.333 40 L HA 0.640 4.971 4.340 -0.014 0.000 0.269 40 L C -0.359 176.515 176.870 0.008 0.000 1.010 40 L CA -0.784 54.040 54.840 -0.027 0.000 0.818 40 L CB 2.003 44.020 42.059 -0.070 0.000 1.306 40 L HN 0.595 nan 8.230 nan 0.000 0.430 41 K N 2.429 122.814 120.400 -0.025 0.000 2.545 41 K HA 0.275 4.587 4.320 -0.014 0.000 0.252 41 K C -0.825 175.709 176.600 -0.109 0.000 0.948 41 K CA -0.505 55.696 56.287 -0.143 0.000 0.827 41 K CB 0.860 33.310 32.500 -0.083 0.000 1.128 41 K HN 0.671 nan 8.250 nan 0.000 0.429 42 N N 2.847 121.475 118.700 -0.120 0.000 2.725 42 N HA -0.199 4.533 4.740 -0.014 0.000 0.251 42 N C 0.493 176.007 175.510 0.008 0.000 1.031 42 N CA 1.524 54.551 53.050 -0.038 0.000 0.720 42 N CB -1.345 37.111 38.487 -0.052 0.000 0.930 42 N HN 1.113 nan 8.380 nan 0.000 0.543 43 G N -1.513 107.309 108.800 0.036 0.000 2.168 43 G HA2 -0.357 3.595 3.960 -0.014 0.000 0.263 43 G HA3 -0.357 3.595 3.960 -0.014 0.000 0.263 43 G C -0.131 174.775 174.900 0.011 0.000 0.977 43 G CA 0.952 46.077 45.100 0.042 0.000 0.659 43 G HN 0.434 nan 8.290 nan 0.000 0.533 44 K N 0.386 120.784 120.400 -0.003 0.000 2.376 44 K HA 0.354 4.666 4.320 -0.014 0.000 0.257 44 K C 0.246 176.842 176.600 -0.007 0.000 0.939 44 K CA -0.951 55.333 56.287 -0.004 0.000 0.809 44 K CB 1.941 34.440 32.500 -0.002 0.000 1.121 44 K HN 0.260 nan 8.250 nan 0.000 0.425 45 K N 3.409 123.803 120.400 -0.010 0.000 2.504 45 K HA -0.023 4.289 4.320 -0.014 0.000 0.278 45 K C -0.122 176.476 176.600 -0.003 0.000 1.025 45 K CA 0.307 56.586 56.287 -0.012 0.000 1.093 45 K CB 0.206 32.697 32.500 -0.015 0.000 0.873 45 K HN 0.504 nan 8.250 nan 0.000 0.483 46 I N 7.621 128.191 120.570 -0.000 0.000 2.428 46 I HA 0.090 4.251 4.170 -0.014 0.000 0.289 46 I C -1.408 174.704 176.117 -0.007 0.000 1.019 46 I CA -1.985 59.321 61.300 0.011 0.000 1.351 46 I CB 1.328 39.344 38.000 0.027 0.000 1.412 46 I HN 0.627 nan 8.210 nan 0.000 0.513 47 P HA -0.040 nan 4.420 nan 0.000 0.222 47 P C 0.570 177.857 177.300 -0.022 0.000 1.157 47 P CA 0.590 63.683 63.100 -0.012 0.000 0.816 47 P CB 0.220 31.917 31.700 -0.004 0.000 0.813 48 K N 1.209 121.596 120.400 -0.021 0.000 3.141 48 K HA 0.196 4.507 4.320 -0.014 0.000 0.248 48 K C -0.924 175.633 176.600 -0.071 0.000 1.282 48 K CA -0.658 55.608 56.287 -0.034 0.000 1.251 48 K CB -1.399 31.092 32.500 -0.015 0.000 1.533 48 K HN -0.159 nan 8.250 nan 0.000 0.409 49 V N 2.233 122.094 119.914 -0.089 0.000 2.353 49 V HA 0.225 4.337 4.120 -0.014 0.000 0.264 49 V C 0.255 176.234 176.094 -0.192 0.000 1.049 49 V CA -0.776 61.437 62.300 -0.146 0.000 0.896 49 V CB 0.676 32.431 31.823 -0.113 0.000 1.025 49 V HN 0.362 nan 8.190 nan 0.000 0.475 50 E N 3.966 123.961 120.200 -0.342 0.000 2.343 50 E HA 0.569 4.911 4.350 -0.014 0.000 0.269 50 E C -0.376 176.037 176.600 -0.311 0.000 1.047 50 E CA 0.010 56.206 56.400 -0.340 0.000 0.874 50 E CB 1.256 30.698 29.700 -0.430 0.000 1.033 50 E HN 0.593 nan 8.360 nan 0.000 0.409 51 M N 1.265 120.794 119.600 -0.119 0.000 2.530 51 M HA 0.302 4.774 4.480 -0.014 0.000 0.307 51 M C -0.506 175.830 176.300 0.060 0.000 1.161 51 M CA -0.705 54.585 55.300 -0.017 0.000 0.903 51 M CB 2.081 34.679 32.600 -0.003 0.000 1.711 51 M HN 0.625 nan 8.290 nan 0.000 0.451 52 S N 0.439 116.211 115.700 0.120 0.000 2.624 52 S HA 0.311 4.773 4.470 -0.014 0.000 0.263 52 S C -0.426 174.234 174.600 0.100 0.000 1.287 52 S CA -0.890 57.390 58.200 0.132 0.000 0.990 52 S CB 0.497 63.807 63.200 0.184 0.000 0.950 52 S HN 0.599 nan 8.310 nan 0.000 0.561 53 D N 0.771 121.220 120.400 0.081 0.000 2.399 53 D HA 0.147 4.778 4.640 -0.014 0.000 0.241 53 D C 0.141 176.474 176.300 0.056 0.000 1.133 53 D CA 0.037 54.073 54.000 0.060 0.000 0.890 53 D CB 0.209 41.033 40.800 0.040 0.000 1.201 53 D HN 0.602 nan 8.370 nan 0.000 0.432 54 M N 1.727 121.364 119.600 0.062 0.000 2.238 54 M HA 0.088 4.559 4.480 -0.014 0.000 0.350 54 M C -0.118 176.174 176.300 -0.013 0.000 1.321 54 M CA 0.585 55.926 55.300 0.069 0.000 1.097 54 M CB 0.351 33.019 32.600 0.113 0.000 1.713 54 M HN 0.165 nan 8.290 nan 0.000 0.455 55 S N 3.929 119.491 115.700 -0.230 0.000 2.740 55 S HA 0.935 5.397 4.470 -0.014 0.000 0.300 55 S C -1.323 172.931 174.600 -0.577 0.000 1.147 55 S CA -0.811 57.116 58.200 -0.454 0.000 0.871 55 S CB 0.810 63.631 63.200 -0.631 0.000 1.173 55 S HN 0.649 nan 8.310 nan 0.000 0.510 56 F N -0.505 119.095 119.950 -0.584 0.000 2.650 56 F HA 0.883 5.404 4.527 -0.011 0.000 0.320 56 F C -0.268 175.421 175.800 -0.185 0.000 1.091 56 F CA -0.844 56.811 58.000 -0.575 0.000 0.962 56 F CB 0.953 39.411 39.000 -0.902 0.000 1.363 56 F HN 0.400 nan 8.300 nan 0.000 0.482 57 S N 0.403 116.224 115.700 0.202 0.000 2.767 57 S HA 0.295 4.757 4.470 -0.014 0.000 0.300 57 S C 0.873 175.440 174.600 -0.055 0.000 1.123 57 S CA -0.485 57.797 58.200 0.136 0.000 0.992 57 S CB 1.681 64.954 63.200 0.121 0.000 1.138 57 S HN 0.815 nan 8.310 nan 0.000 0.550 58 K N 1.844 122.164 120.400 -0.133 0.000 2.059 58 K HA -0.196 4.116 4.320 -0.014 0.000 0.212 58 K C 1.199 177.569 176.600 -0.384 0.000 1.050 58 K CA 2.332 58.465 56.287 -0.256 0.000 0.927 58 K CB -0.356 32.040 32.500 -0.174 0.000 0.714 58 K HN 0.663 nan 8.250 nan 0.000 0.447 59 D N -1.724 118.551 120.400 -0.208 0.000 2.352 59 D HA -0.152 4.480 4.640 -0.014 0.000 0.232 59 D C -0.173 176.112 176.300 -0.025 0.000 1.055 59 D CA 0.452 54.375 54.000 -0.128 0.000 0.891 59 D CB -0.455 40.327 40.800 -0.031 0.000 0.897 59 D HN 0.585 nan 8.370 nan 0.000 0.529 60 W N -0.022 121.217 121.300 -0.102 0.000 1.619 60 W HA -0.271 4.384 4.660 -0.009 0.000 0.250 60 W C 0.408 176.657 176.519 -0.450 0.000 1.014 60 W CA 0.486 57.634 57.345 -0.329 0.000 0.427 60 W CB -2.375 26.872 29.460 -0.355 0.000 2.027 60 W HN 0.218 nan 8.180 nan 0.000 1.216 61 S N 0.670 116.308 115.700 -0.103 0.000 2.584 61 S HA 0.661 5.123 4.470 -0.014 0.000 0.273 61 S C -0.188 174.252 174.600 -0.267 0.000 1.311 61 S CA -0.707 57.414 58.200 -0.131 0.000 1.034 61 S CB 0.887 64.072 63.200 -0.025 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.513 62 F N 1.907 121.632 119.950 -0.374 0.000 2.380 62 F HA 0.554 5.074 4.527 -0.012 0.000 0.325 62 F C 0.249 175.643 175.800 -0.677 0.000 1.136 62 F CA -0.476 57.143 58.000 -0.636 0.000 1.171 62 F CB 0.720 39.142 39.000 -0.964 0.000 1.230 62 F HN 0.767 nan 8.300 nan 0.000 0.554 63 Y N 0.610 120.807 120.300 -0.172 0.000 2.571 63 Y HA 0.812 5.355 4.550 -0.012 0.000 0.341 63 Y C -1.596 174.432 175.900 0.214 0.000 1.076 63 Y CA -1.860 56.243 58.100 0.005 0.000 1.029 63 Y CB 1.258 39.663 38.460 -0.091 0.000 1.308 63 Y HN 0.641 nan 8.280 nan 0.000 0.461 64 I N 2.600 123.451 120.570 0.469 0.000 3.102 64 I HA 0.616 4.777 4.170 -0.014 0.000 0.310 64 I C -2.202 174.185 176.117 0.449 0.000 1.246 64 I CA -1.398 60.141 61.300 0.398 0.000 0.979 64 I CB 2.459 40.639 38.000 0.300 0.000 1.267 64 I HN 0.799 nan 8.210 nan 0.000 0.451 65 L N 5.475 126.934 121.223 0.394 0.000 2.356 65 L HA 0.852 5.184 4.340 -0.014 0.000 0.277 65 L C -0.860 176.135 176.870 0.208 0.000 0.996 65 L CA -0.130 54.919 54.840 0.349 0.000 0.822 65 L CB 1.367 43.616 42.059 0.316 0.000 1.256 65 L HN 0.625 nan 8.230 nan 0.000 0.413 66 A N 3.637 126.535 122.820 0.130 0.000 2.337 66 A HA 0.834 5.145 4.320 -0.014 0.000 0.329 66 A C -1.321 176.270 177.584 0.012 0.000 1.146 66 A CA -0.250 51.799 52.037 0.019 0.000 0.800 66 A CB 0.537 19.524 19.000 -0.022 0.000 1.220 66 A HN 1.028 nan 8.150 nan 0.000 0.472 67 H N -1.419 117.598 119.070 -0.088 0.000 3.046 67 H HA 0.834 5.382 4.556 -0.014 0.000 0.361 67 H C -0.925 174.328 175.328 -0.124 0.000 1.235 67 H CA -0.235 55.725 56.048 -0.146 0.000 1.146 67 H CB 1.570 31.251 29.762 -0.135 0.000 1.859 67 H HN 0.584 nan 8.280 nan 0.000 0.548 68 T N 0.973 115.492 114.554 -0.058 0.000 2.923 68 T HA 0.252 4.594 4.350 -0.014 0.000 0.311 68 T C -1.174 173.523 174.700 -0.005 0.000 1.183 68 T CA -0.839 61.224 62.100 -0.062 0.000 1.020 68 T CB 1.409 70.211 68.868 -0.111 0.000 1.165 68 T HN 0.754 nan 8.240 nan 0.000 0.482 69 E N 2.399 122.630 120.200 0.051 0.000 2.384 69 E HA 0.458 4.799 4.350 -0.014 0.000 0.266 69 E C -0.655 176.029 176.600 0.139 0.000 1.012 69 E CA 0.015 56.470 56.400 0.091 0.000 0.901 69 E CB 0.419 30.160 29.700 0.068 0.000 0.967 69 E HN 0.422 nan 8.360 nan 0.000 0.435 70 F N -0.564 119.282 119.950 -0.173 0.000 2.693 70 F HA 0.471 4.990 4.527 -0.013 0.000 0.309 70 F C -1.258 174.412 175.800 -0.217 0.000 1.129 70 F CA -1.350 56.500 58.000 -0.250 0.000 0.948 70 F CB 1.425 40.071 39.000 -0.589 0.000 1.315 70 F HN 0.181 nan 8.300 nan 0.000 0.447 71 T N 2.683 116.914 114.554 -0.539 0.000 2.864 71 T HA 0.652 4.994 4.350 -0.014 0.000 0.299 71 T C -3.123 171.232 174.700 -0.575 0.000 1.011 71 T CA -2.000 59.747 62.100 -0.589 0.000 0.975 71 T CB 1.057 69.793 68.868 -0.219 0.000 0.962 71 T HN 0.508 nan 8.240 nan 0.000 0.448 72 P HA 0.334 nan 4.420 nan 0.000 0.265 72 P C -0.386 176.943 177.300 0.048 0.000 1.193 72 P CA 0.134 63.089 63.100 -0.242 0.000 0.765 72 P CB 0.652 32.299 31.700 -0.089 0.000 0.823 73 T N 1.206 115.902 114.554 0.237 0.000 2.864 73 T HA 0.207 4.549 4.350 -0.014 0.000 0.299 73 T C 0.589 175.404 174.700 0.192 0.000 1.166 73 T CA -0.509 61.695 62.100 0.173 0.000 1.007 73 T CB 1.325 70.283 68.868 0.151 0.000 1.219 73 T HN 0.397 nan 8.240 nan 0.000 0.506 74 E N 0.242 120.514 120.200 0.120 0.000 2.465 74 E HA 0.051 4.393 4.350 -0.014 0.000 0.191 74 E C 0.975 177.621 176.600 0.077 0.000 1.053 74 E CA 0.279 56.735 56.400 0.094 0.000 0.869 74 E CB -0.274 29.463 29.700 0.061 0.000 0.977 74 E HN 0.711 nan 8.360 nan 0.000 0.483 75 T N -2.773 111.830 114.554 0.082 0.000 2.975 75 T HA 0.165 4.507 4.350 -0.014 0.000 0.261 75 T C 0.157 174.884 174.700 0.045 0.000 0.984 75 T CA -0.421 61.711 62.100 0.054 0.000 0.911 75 T CB 0.358 69.249 68.868 0.038 0.000 1.127 75 T HN -0.117 nan 8.240 nan 0.000 0.514 76 D N 3.397 123.840 120.400 0.072 0.000 2.217 76 D HA 0.404 5.036 4.640 -0.014 0.000 0.243 76 D C -0.192 176.109 176.300 0.001 0.000 1.054 76 D CA -0.075 53.909 54.000 -0.026 0.000 0.838 76 D CB 2.022 42.772 40.800 -0.084 0.000 1.162 76 D HN 0.372 nan 8.370 nan 0.000 0.472 77 T N -0.389 114.126 114.554 -0.064 0.000 2.795 77 T HA 0.543 4.885 4.350 -0.014 0.000 0.282 77 T C -0.478 174.182 174.700 -0.067 0.000 0.980 77 T CA -0.617 61.548 62.100 0.108 0.000 1.012 77 T CB 0.533 69.520 68.868 0.198 0.000 0.936 77 T HN 0.132 nan 8.240 nan 0.000 0.457 78 Y N 1.183 121.711 120.300 0.381 0.000 2.420 78 Y HA 0.735 5.276 4.550 -0.015 0.000 0.334 78 Y C 0.481 176.451 175.900 0.117 0.000 1.094 78 Y CA -0.899 57.318 58.100 0.196 0.000 1.126 78 Y CB 1.944 40.434 38.460 0.051 0.000 1.217 78 Y HN 1.140 nan 8.280 nan 0.000 0.462 79 A N 0.643 123.475 122.820 0.019 0.000 2.593 79 A HA 0.717 5.029 4.320 -0.014 0.000 0.290 79 A C -1.790 175.691 177.584 -0.171 0.000 1.126 79 A CA -0.739 51.143 52.037 -0.259 0.000 0.695 79 A CB 1.251 19.745 19.000 -0.844 0.000 1.290 79 A HN 0.824 nan 8.150 nan 0.000 0.414 80 c N 0.547 119.041 118.600 -0.176 0.000 2.369 80 c HA 0.829 5.391 4.570 -0.014 0.000 0.322 80 c C -0.072 173.945 174.090 -0.121 0.000 1.258 80 c CA -0.435 55.824 56.329 -0.118 0.000 1.487 80 c CB 0.361 42.828 42.510 -0.071 0.000 2.165 80 c HN 0.869 nan 8.230 nan 0.000 0.483 81 R N 4.542 124.981 120.500 -0.101 0.000 2.393 81 R HA 0.770 5.101 4.340 -0.014 0.000 0.315 81 R C -1.767 174.492 176.300 -0.068 0.000 0.952 81 R CA -0.336 55.715 56.100 -0.082 0.000 0.842 81 R CB 1.446 31.701 30.300 -0.076 0.000 1.163 81 R HN 0.616 nan 8.270 nan 0.000 0.450 82 V N 4.859 124.738 119.914 -0.060 0.000 2.487 82 V HA 0.360 4.471 4.120 -0.014 0.000 0.298 82 V C -0.417 175.650 176.094 -0.044 0.000 1.028 82 V CA -0.776 61.480 62.300 -0.072 0.000 0.860 82 V CB 1.803 33.566 31.823 -0.099 0.000 0.991 82 V HN 0.669 nan 8.190 nan 0.000 0.427 83 K N 4.282 124.656 120.400 -0.043 0.000 2.265 83 K HA 0.501 4.813 4.320 -0.014 0.000 0.267 83 K C -1.117 175.498 176.600 0.024 0.000 0.994 83 K CA -0.527 55.752 56.287 -0.013 0.000 0.860 83 K CB 0.793 33.279 32.500 -0.023 0.000 1.099 83 K HN 0.890 nan 8.250 nan 0.000 0.448 84 H N 1.757 120.780 119.070 -0.079 0.000 2.996 84 H HA 0.246 4.795 4.556 -0.011 0.000 0.368 84 H C -0.049 175.263 175.328 -0.027 0.000 1.185 84 H CA -0.108 55.895 56.048 -0.075 0.000 1.160 84 H CB 2.355 32.055 29.762 -0.103 0.000 1.820 84 H HN 0.701 nan 8.280 nan 0.000 0.547 85 A N 2.343 124.835 122.820 -0.547 0.000 2.070 85 A HA -0.151 4.161 4.320 -0.014 0.000 0.220 85 A C 1.951 179.434 177.584 -0.168 0.000 1.159 85 A CA 1.752 53.605 52.037 -0.306 0.000 0.656 85 A CB -0.540 18.292 19.000 -0.279 0.000 0.800 85 A HN 0.652 nan 8.150 nan 0.000 0.453 86 S N -0.840 114.795 115.700 -0.109 0.000 2.561 86 S HA 0.222 4.683 4.470 -0.014 0.000 0.225 86 S C 0.694 175.351 174.600 0.094 0.000 0.977 86 S CA 0.110 58.363 58.200 0.088 0.000 0.926 86 S CB -0.406 62.944 63.200 0.250 0.000 0.769 86 S HN 0.506 nan 8.310 nan 0.000 0.533 87 M N 0.512 120.158 119.600 0.076 0.000 2.508 87 M HA 0.633 5.104 4.480 -0.014 0.000 0.327 87 M C 1.207 177.523 176.300 0.026 0.000 1.160 87 M CA -0.447 54.888 55.300 0.058 0.000 0.980 87 M CB 1.699 34.339 32.600 0.067 0.000 1.693 87 M HN 0.085 nan 8.290 nan 0.000 0.452 88 A N 2.333 125.168 122.820 0.024 0.000 1.858 88 A HA -0.076 4.236 4.320 -0.014 0.000 0.216 88 A C 0.632 178.221 177.584 0.010 0.000 1.190 88 A CA 1.409 53.454 52.037 0.014 0.000 0.617 88 A CB -0.256 18.753 19.000 0.016 0.000 0.827 88 A HN 0.905 nan 8.150 nan 0.000 0.443 89 E N -1.021 119.188 120.200 0.014 0.000 2.378 89 E HA 0.587 4.928 4.350 -0.014 0.000 0.265 89 E C -2.988 173.620 176.600 0.013 0.000 0.932 89 E CA -2.813 53.593 56.400 0.011 0.000 0.795 89 E CB 0.332 30.041 29.700 0.015 0.000 1.296 89 E HN -0.030 nan 8.360 nan 0.000 0.438 90 P HA -0.019 nan 4.420 nan 0.000 0.268 90 P C -1.045 176.260 177.300 0.009 0.000 1.208 90 P CA -0.117 62.985 63.100 0.002 0.000 0.777 90 P CB 0.441 32.137 31.700 -0.006 0.000 0.875 91 K N 1.578 121.980 120.400 0.004 0.000 2.307 91 K HA 0.378 4.690 4.320 -0.014 0.000 0.263 91 K C -1.025 175.573 176.600 -0.005 0.000 0.973 91 K CA -0.338 55.956 56.287 0.012 0.000 0.846 91 K CB 0.751 33.261 32.500 0.017 0.000 1.100 91 K HN 0.375 nan 8.250 nan 0.000 0.438 92 T N 2.461 117.018 114.554 0.005 0.000 2.824 92 T HA 0.305 4.647 4.350 -0.014 0.000 0.280 92 T C -0.671 174.023 174.700 -0.011 0.000 0.995 92 T CA -0.780 61.293 62.100 -0.046 0.000 1.009 92 T CB 1.589 70.410 68.868 -0.078 0.000 0.955 92 T HN 0.438 nan 8.240 nan 0.000 0.452 93 V N 3.243 123.122 119.914 -0.059 0.000 2.588 93 V HA 0.621 4.732 4.120 -0.014 0.000 0.304 93 V C -1.632 174.441 176.094 -0.035 0.000 1.042 93 V CA -0.937 61.379 62.300 0.027 0.000 0.877 93 V CB 0.946 32.816 31.823 0.079 0.000 0.996 93 V HN 0.812 nan 8.190 nan 0.000 0.425 94 Y N 4.516 124.877 120.300 0.102 0.000 2.309 94 Y HA 0.373 4.915 4.550 -0.013 0.000 0.327 94 Y C 0.110 176.132 175.900 0.205 0.000 1.172 94 Y CA 0.268 58.455 58.100 0.144 0.000 1.280 94 Y CB 1.028 39.551 38.460 0.104 0.000 1.234 94 Y HN 0.905 nan 8.280 nan 0.000 0.512 95 W N 5.482 126.894 121.300 0.187 0.000 2.303 95 W HA 0.097 4.749 4.660 -0.014 0.000 0.318 95 W C -0.304 176.331 176.519 0.193 0.000 1.362 95 W CA -0.704 56.731 57.345 0.151 0.000 1.234 95 W CB 0.366 29.893 29.460 0.111 0.000 1.248 95 W HN 0.424 nan 8.180 nan 0.000 0.546 96 D N 6.298 126.519 120.400 -0.298 0.000 2.396 96 D HA 0.097 4.728 4.640 -0.014 0.000 0.225 96 D C 0.974 176.679 176.300 -0.992 0.000 1.121 96 D CA -0.254 53.480 54.000 -0.443 0.000 0.853 96 D CB 0.623 41.310 40.800 -0.188 0.000 1.043 96 D HN 0.599 nan 8.370 nan 0.000 0.500 97 R N 2.575 122.289 120.500 -1.311 0.000 2.590 97 R HA -0.211 4.120 4.340 -0.014 0.000 0.246 97 R C 0.039 175.949 176.300 -0.652 0.000 1.229 97 R CA 0.917 56.124 56.100 -1.488 0.000 1.213 97 R CB 0.036 30.017 30.300 -0.532 0.000 0.768 97 R HN 0.466 nan 8.270 nan 0.000 0.526 98 D N -0.557 119.564 120.400 -0.466 0.000 2.725 98 D HA 0.051 4.682 4.640 -0.014 0.000 0.269 98 D C 1.029 177.377 176.300 0.079 0.000 1.018 98 D CA 0.194 54.129 54.000 -0.109 0.000 0.956 98 D CB -0.058 40.688 40.800 -0.091 0.000 1.141 98 D HN 0.037 nan 8.370 nan 0.000 0.478 99 M N 0.000 119.654 119.600 0.089 0.000 2.572 99 M HA 0.000 4.472 4.480 -0.014 0.000 0.227 99 M CA 0.000 55.474 55.300 0.291 0.000 0.988 99 M CB 0.000 32.764 32.600 0.273 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411