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 1iby_1_C DATA FIRST_RESID 1 DATA SEQUENCE EHNFNVVINA YDTTIPELNV EGVTVKNIRA FNVLNEPETL VVKKGDAVKV DATA SEQUENCE VVENKSPISE GFSIDAFGVQ EVIKAGETKT ISFTADKAGA FTIWCQLHPK DATA SEQUENCE NIHLPGTLNV VE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.379 176.600 -0.369 0.000 1.382 1 E CA 0.000 56.246 56.400 -0.256 0.000 0.976 1 E CB 0.000 29.551 29.700 -0.248 0.000 0.812 2 H N 2.717 121.734 119.070 -0.088 0.000 3.643 2 H HA 0.052 4.608 4.556 -0.000 0.000 0.219 2 H C 0.277 175.492 175.328 -0.189 0.000 1.120 2 H CA 1.024 57.003 56.048 -0.114 0.000 1.448 2 H CB -0.391 29.315 29.762 -0.095 0.000 1.639 2 H HN 0.452 nan 8.280 nan 0.000 0.574 3 N N 1.637 120.219 118.700 -0.196 0.000 2.443 3 N HA 0.144 4.884 4.740 -0.000 0.000 0.294 3 N C -0.748 174.647 175.510 -0.191 0.000 1.289 3 N CA -0.435 52.490 53.050 -0.208 0.000 0.966 3 N CB 0.692 39.097 38.487 -0.136 0.000 1.122 3 N HN -0.015 nan 8.380 nan 0.000 0.569 4 F N -0.202 119.748 119.950 0.001 0.000 2.422 4 F HA 0.432 4.959 4.527 -0.000 0.000 0.333 4 F C 0.003 175.818 175.800 0.024 0.000 1.095 4 F CA -0.675 57.344 58.000 0.031 0.000 1.038 4 F CB 1.240 40.265 39.000 0.043 0.000 1.156 4 F HN 0.361 nan 8.300 nan 0.000 0.483 5 N N 2.324 121.193 118.700 0.282 0.000 2.443 5 N HA 0.462 5.202 4.740 -0.000 0.000 0.269 5 N C -1.513 174.078 175.510 0.135 0.000 0.985 5 N CA -0.226 52.917 53.050 0.156 0.000 0.921 5 N CB 2.353 40.916 38.487 0.126 0.000 1.195 5 N HN 0.198 nan 8.380 nan 0.000 0.492 6 V N 2.298 122.266 119.914 0.091 0.000 2.540 6 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 6 V C -0.057 176.081 176.094 0.072 0.000 1.035 6 V CA -0.781 61.575 62.300 0.093 0.000 0.873 6 V CB 2.243 34.136 31.823 0.116 0.000 0.992 6 V HN 0.258 nan 8.190 nan 0.000 0.428 7 V N 5.861 125.825 119.914 0.082 0.000 2.417 7 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 7 V C -0.152 175.987 176.094 0.075 0.000 1.024 7 V CA -0.486 61.851 62.300 0.063 0.000 0.861 7 V CB 1.901 33.755 31.823 0.052 0.000 0.985 7 V HN 0.677 nan 8.190 nan 0.000 0.436 8 I N 5.249 125.854 120.570 0.058 0.000 2.304 8 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 8 I C -0.155 175.936 176.117 -0.043 0.000 1.018 8 I CA -0.135 61.190 61.300 0.041 0.000 1.260 8 I CB 0.739 38.784 38.000 0.075 0.000 1.390 8 I HN 0.588 nan 8.210 nan 0.000 0.475 9 N N 4.892 123.544 118.700 -0.080 0.000 2.319 9 N HA 0.659 5.399 4.740 -0.000 0.000 0.305 9 N C -0.825 174.425 175.510 -0.433 0.000 1.103 9 N CA -0.482 52.419 53.050 -0.248 0.000 0.815 9 N CB 2.526 40.870 38.487 -0.237 0.000 1.288 9 N HN 0.598 nan 8.380 nan 0.000 0.493 10 A N 1.680 124.150 122.820 -0.582 0.000 2.324 10 A HA 0.704 5.024 4.320 -0.000 0.000 0.330 10 A C -1.519 175.537 177.584 -0.880 0.000 1.165 10 A CA -0.409 51.274 52.037 -0.589 0.000 0.813 10 A CB 0.436 19.252 19.000 -0.306 0.000 1.197 10 A HN 0.632 nan 8.150 nan 0.000 0.484 11 Y N 0.715 120.764 120.300 -0.418 0.000 2.346 11 Y HA 0.387 4.937 4.550 -0.000 0.000 0.332 11 Y C -0.364 175.368 175.900 -0.281 0.000 0.985 11 Y CA -0.711 57.232 58.100 -0.262 0.000 1.112 11 Y CB 2.237 40.575 38.460 -0.203 0.000 1.170 11 Y HN 0.645 nan 8.280 nan 0.000 0.447 12 D N 2.920 123.381 120.400 0.102 0.000 2.460 12 D HA 0.209 4.849 4.640 -0.000 0.000 0.268 12 D C -0.886 175.521 176.300 0.178 0.000 1.153 12 D CA -0.180 53.997 54.000 0.295 0.000 0.929 12 D CB 0.692 41.698 40.800 0.344 0.000 1.015 12 D HN 0.447 nan 8.370 nan 0.000 0.502 13 T N 2.165 116.808 114.554 0.148 0.000 2.744 13 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 13 T C -0.058 174.692 174.700 0.083 0.000 0.957 13 T CA -0.300 61.859 62.100 0.098 0.000 1.002 13 T CB 1.251 70.158 68.868 0.065 0.000 0.919 13 T HN 0.107 nan 8.240 nan 0.000 0.468 14 T N 4.212 118.805 114.554 0.065 0.000 2.949 14 T HA 0.515 4.865 4.350 -0.000 0.000 0.300 14 T C -0.336 174.385 174.700 0.036 0.000 0.988 14 T CA -0.513 61.618 62.100 0.050 0.000 0.993 14 T CB 0.425 69.322 68.868 0.048 0.000 0.984 14 T HN 0.502 nan 8.240 nan 0.000 0.442 15 I N 4.979 125.566 120.570 0.029 0.000 2.641 15 I HA 0.252 4.422 4.170 -0.000 0.000 0.275 15 I C -2.134 173.994 176.117 0.017 0.000 1.129 15 I CA -2.275 59.038 61.300 0.021 0.000 1.094 15 I CB 2.367 40.377 38.000 0.018 0.000 1.232 15 I HN 0.305 nan 8.210 nan 0.000 0.503 16 P HA -0.107 nan 4.420 nan 0.000 0.215 16 P C 0.087 177.393 177.300 0.011 0.000 1.153 16 P CA 1.353 64.461 63.100 0.013 0.000 0.853 16 P CB 0.386 32.093 31.700 0.012 0.000 0.788 17 E N -1.230 118.976 120.200 0.010 0.000 2.354 17 E HA 0.532 4.882 4.350 -0.000 0.000 0.283 17 E C -1.954 174.650 176.600 0.008 0.000 0.938 17 E CA -0.763 55.642 56.400 0.008 0.000 0.777 17 E CB 1.192 30.896 29.700 0.007 0.000 1.222 17 E HN -0.129 nan 8.360 nan 0.000 0.423 18 L N 3.697 124.924 121.223 0.006 0.000 2.549 18 L HA 0.577 4.917 4.340 -0.000 0.000 0.259 18 L C -2.156 174.717 176.870 0.004 0.000 0.934 18 L CA -0.680 54.164 54.840 0.006 0.000 0.865 18 L CB 2.026 44.089 42.059 0.006 0.000 1.352 18 L HN 0.530 nan 8.230 nan 0.000 0.410 19 N N 3.968 122.670 118.700 0.004 0.000 2.442 19 N HA 0.539 5.279 4.740 -0.000 0.000 0.274 19 N C -2.018 173.494 175.510 0.002 0.000 1.002 19 N CA -0.185 52.867 53.050 0.003 0.000 0.910 19 N CB 2.118 40.606 38.487 0.003 0.000 1.244 19 N HN 0.448 nan 8.380 nan 0.000 0.492 20 V N 3.277 123.192 119.914 0.002 0.000 2.588 20 V HA 0.312 4.432 4.120 -0.000 0.000 0.304 20 V C 0.402 176.497 176.094 0.000 0.000 1.042 20 V CA -0.621 61.680 62.300 0.001 0.000 0.877 20 V CB 1.404 33.228 31.823 0.000 0.000 0.996 20 V HN 0.796 nan 8.190 nan 0.000 0.425 21 E N 3.400 123.601 120.200 0.001 0.000 2.328 21 E HA -0.300 4.050 4.350 -0.000 0.000 0.233 21 E C 1.246 177.846 176.600 0.000 0.000 1.219 21 E CA 0.692 57.093 56.400 0.000 0.000 0.717 21 E CB -1.023 28.677 29.700 -0.000 0.000 1.210 21 E HN 1.502 nan 8.360 nan 0.000 0.381 22 G N -1.555 107.245 108.800 0.001 0.000 2.184 22 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.264 22 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.264 22 G C 0.298 175.198 174.900 0.001 0.000 0.975 22 G CA 0.319 45.419 45.100 0.001 0.000 0.642 22 G HN 0.381 nan 8.290 nan 0.000 0.536 23 V N 1.593 121.507 119.914 0.000 0.000 2.370 23 V HA 0.608 4.728 4.120 -0.000 0.000 0.283 23 V C 0.450 176.544 176.094 0.001 0.000 1.023 23 V CA -0.131 62.169 62.300 0.000 0.000 0.857 23 V CB 1.636 33.459 31.823 -0.001 0.000 0.985 23 V HN 0.250 nan 8.190 nan 0.000 0.443 24 T N 5.005 119.559 114.554 0.001 0.000 2.795 24 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 24 T C -0.167 174.534 174.700 0.002 0.000 0.980 24 T CA -0.349 61.752 62.100 0.002 0.000 1.012 24 T CB 1.415 70.284 68.868 0.002 0.000 0.936 24 T HN 0.693 nan 8.240 nan 0.000 0.457 25 V N 1.323 121.238 119.914 0.002 0.000 2.628 25 V HA 0.809 4.929 4.120 -0.000 0.000 0.306 25 V C -0.703 175.394 176.094 0.005 0.000 1.045 25 V CA -1.016 61.286 62.300 0.003 0.000 0.905 25 V CB 1.690 33.514 31.823 0.002 0.000 0.997 25 V HN 0.778 nan 8.190 nan 0.000 0.436 26 K N 1.743 122.146 120.400 0.005 0.000 2.480 26 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 26 K C -0.230 176.375 176.600 0.009 0.000 0.990 26 K CA -0.894 55.397 56.287 0.007 0.000 0.857 26 K CB 1.777 34.281 32.500 0.006 0.000 1.384 26 K HN 0.856 nan 8.250 nan 0.000 0.446 27 N N 0.932 119.639 118.700 0.010 0.000 2.714 27 N HA -0.220 4.520 4.740 -0.000 0.000 0.252 27 N C -0.959 174.560 175.510 0.015 0.000 1.014 27 N CA 0.090 53.147 53.050 0.013 0.000 0.735 27 N CB -1.128 37.365 38.487 0.011 0.000 0.924 27 N HN 0.373 nan 8.380 nan 0.000 0.540 28 I N 0.653 121.233 120.570 0.016 0.000 2.365 28 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 28 I C 0.700 176.834 176.117 0.028 0.000 1.004 28 I CA -0.255 61.057 61.300 0.019 0.000 1.311 28 I CB 1.247 39.256 38.000 0.015 0.000 1.401 28 I HN 0.124 nan 8.210 nan 0.000 0.491 29 R N 5.738 126.259 120.500 0.035 0.000 2.659 29 R HA 0.665 5.005 4.340 -0.000 0.000 0.290 29 R C -2.113 174.227 176.300 0.066 0.000 1.253 29 R CA -0.516 55.615 56.100 0.052 0.000 1.010 29 R CB 1.634 31.962 30.300 0.046 0.000 1.236 29 R HN 0.725 nan 8.270 nan 0.000 0.413 30 A N 4.752 127.621 122.820 0.082 0.000 2.408 30 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 30 A C -1.886 175.783 177.584 0.142 0.000 1.040 30 A CA -0.632 51.460 52.037 0.091 0.000 0.707 30 A CB 1.106 20.130 19.000 0.040 0.000 1.235 30 A HN 0.512 nan 8.150 nan 0.000 0.418 31 F N 3.720 123.693 119.950 0.038 0.000 2.449 31 F HA 0.663 5.190 4.527 -0.000 0.000 0.342 31 F C -0.554 175.277 175.800 0.051 0.000 1.127 31 F CA -0.430 57.595 58.000 0.042 0.000 0.975 31 F CB 1.305 40.315 39.000 0.016 0.000 1.146 31 F HN 0.622 nan 8.300 nan 0.000 0.444 32 N N 3.759 122.061 118.700 -0.663 0.000 2.610 32 N HA 0.557 5.297 4.740 -0.000 0.000 0.264 32 N C -1.960 173.259 175.510 -0.485 0.000 1.348 32 N CA -0.555 52.267 53.050 -0.380 0.000 0.819 32 N CB 2.716 41.138 38.487 -0.109 0.000 1.521 32 N HN 0.307 nan 8.380 nan 0.000 0.497 33 V N 1.746 121.491 119.914 -0.282 0.000 2.588 33 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 33 V C -0.515 175.465 176.094 -0.190 0.000 1.042 33 V CA -0.588 61.508 62.300 -0.341 0.000 0.877 33 V CB 1.959 33.447 31.823 -0.557 0.000 0.996 33 V HN 0.411 nan 8.190 nan 0.000 0.425 34 L N 3.478 124.669 121.223 -0.052 0.000 2.370 34 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 34 L C -0.687 176.250 176.870 0.111 0.000 1.002 34 L CA -0.848 54.042 54.840 0.083 0.000 0.818 34 L CB 2.335 44.474 42.059 0.133 0.000 1.325 34 L HN 0.471 nan 8.230 nan 0.000 0.418 35 N N 1.478 120.290 118.700 0.186 0.000 2.419 35 N HA 0.310 5.050 4.740 -0.000 0.000 0.264 35 N C -1.105 174.494 175.510 0.148 0.000 1.031 35 N CA -0.277 52.898 53.050 0.208 0.000 0.951 35 N CB 1.071 39.712 38.487 0.257 0.000 1.101 35 N HN 0.505 nan 8.380 nan 0.000 0.488 36 E N 2.891 123.170 120.200 0.131 0.000 2.186 36 E HA 0.284 4.634 4.350 -0.000 0.000 0.255 36 E C -2.306 174.354 176.600 0.100 0.000 0.881 36 E CA -1.692 54.770 56.400 0.104 0.000 0.752 36 E CB 1.969 31.731 29.700 0.103 0.000 1.176 36 E HN 0.421 nan 8.360 nan 0.000 0.421 37 P HA 0.115 nan 4.420 nan 0.000 0.276 37 P C -0.202 177.147 177.300 0.082 0.000 1.252 37 P CA -0.224 62.921 63.100 0.075 0.000 0.802 37 P CB 1.376 33.113 31.700 0.062 0.000 1.035 38 E N -0.713 119.526 120.200 0.065 0.000 2.318 38 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 38 E C 0.015 176.637 176.600 0.036 0.000 0.998 38 E CA 0.788 57.227 56.400 0.065 0.000 0.859 38 E CB 0.082 29.815 29.700 0.055 0.000 0.812 38 E HN 0.450 nan 8.360 nan 0.000 0.492 39 T N 1.640 116.204 114.554 0.016 0.000 2.797 39 T HA 0.497 4.847 4.350 -0.000 0.000 0.279 39 T C -0.401 174.253 174.700 -0.076 0.000 0.991 39 T CA -0.471 61.624 62.100 -0.009 0.000 0.979 39 T CB 1.255 70.127 68.868 0.007 0.000 0.943 39 T HN -0.038 nan 8.240 nan 0.000 0.444 40 L N 3.163 124.311 121.223 -0.126 0.000 2.356 40 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 40 L C -0.799 175.996 176.870 -0.125 0.000 0.996 40 L CA -1.156 53.466 54.840 -0.363 0.000 0.822 40 L CB 1.901 43.619 42.059 -0.569 0.000 1.256 40 L HN 0.330 nan 8.230 nan 0.000 0.413 41 V N 4.063 123.972 119.914 -0.008 0.000 2.448 41 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 41 V C 0.021 176.261 176.094 0.244 0.000 1.025 41 V CA -0.584 61.789 62.300 0.123 0.000 0.859 41 V CB 2.060 33.951 31.823 0.112 0.000 0.988 41 V HN 0.576 nan 8.190 nan 0.000 0.431 42 V N 2.142 122.176 119.914 0.199 0.000 3.167 42 V HA 0.787 4.907 4.120 -0.000 0.000 0.310 42 V C -0.979 175.187 176.094 0.119 0.000 1.207 42 V CA -1.115 61.295 62.300 0.184 0.000 1.059 42 V CB 2.590 34.517 31.823 0.173 0.000 1.079 42 V HN 0.597 nan 8.190 nan 0.000 0.446 43 K N 1.329 121.775 120.400 0.077 0.000 2.138 43 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 43 K C -0.420 176.214 176.600 0.058 0.000 0.965 43 K CA -0.669 55.657 56.287 0.064 0.000 0.868 43 K CB 1.763 34.287 32.500 0.041 0.000 1.083 43 K HN 0.894 nan 8.250 nan 0.000 0.443 44 K N 0.460 120.909 120.400 0.082 0.000 2.511 44 K HA -0.040 4.280 4.320 -0.000 0.000 0.280 44 K C 0.790 177.420 176.600 0.049 0.000 1.008 44 K CA 1.554 57.895 56.287 0.092 0.000 1.050 44 K CB -0.069 32.499 32.500 0.114 0.000 0.889 44 K HN 0.793 nan 8.250 nan 0.000 0.484 45 G N 3.248 112.067 108.800 0.032 0.000 2.317 45 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.227 45 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.227 45 G C -0.411 174.469 174.900 -0.034 0.000 1.042 45 G CA 0.216 45.321 45.100 0.008 0.000 0.623 45 G HN 0.895 nan 8.290 nan 0.000 0.509 46 D N 1.392 121.762 120.400 -0.049 0.000 2.399 46 D HA 0.550 5.190 4.640 -0.000 0.000 0.241 46 D C 0.468 176.678 176.300 -0.150 0.000 1.133 46 D CA 0.258 54.209 54.000 -0.082 0.000 0.890 46 D CB 1.060 41.818 40.800 -0.069 0.000 1.201 46 D HN 1.132 nan 8.370 nan 0.000 0.432 47 A N 2.100 124.829 122.820 -0.152 0.000 2.395 47 A HA 0.433 4.753 4.320 -0.000 0.000 0.286 47 A C 0.014 177.430 177.584 -0.281 0.000 1.193 47 A CA -0.788 51.126 52.037 -0.205 0.000 0.852 47 A CB -0.052 18.865 19.000 -0.139 0.000 1.118 47 A HN 0.438 nan 8.150 nan 0.000 0.524 48 V N 3.234 122.848 119.914 -0.499 0.000 2.498 48 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 48 V C 0.251 176.112 176.094 -0.389 0.000 1.048 48 V CA -0.220 61.756 62.300 -0.539 0.000 0.967 48 V CB 1.202 32.371 31.823 -1.091 0.000 0.988 48 V HN 0.833 nan 8.190 nan 0.000 0.473 49 K N 3.462 123.771 120.400 -0.151 0.000 2.502 49 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 49 K C -1.388 175.252 176.600 0.066 0.000 0.947 49 K CA -0.280 55.970 56.287 -0.062 0.000 0.834 49 K CB 1.804 34.247 32.500 -0.095 0.000 1.112 49 K HN 0.448 nan 8.250 nan 0.000 0.427 50 V N 4.493 124.456 119.914 0.082 0.000 2.350 50 V HA 0.363 4.483 4.120 -0.000 0.000 0.285 50 V C -0.546 175.525 176.094 -0.040 0.000 1.014 50 V CA -1.054 61.297 62.300 0.087 0.000 0.831 50 V CB 1.668 33.512 31.823 0.035 0.000 1.000 50 V HN 0.430 nan 8.190 nan 0.000 0.433 51 V N 6.232 126.142 119.914 -0.006 0.000 2.353 51 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 51 V C 0.113 176.172 176.094 -0.057 0.000 1.049 51 V CA -0.281 61.996 62.300 -0.039 0.000 0.896 51 V CB 1.421 33.235 31.823 -0.014 0.000 1.025 51 V HN 0.632 nan 8.190 nan 0.000 0.475 52 V N 5.248 125.090 119.914 -0.120 0.000 2.333 52 V HA 0.321 4.441 4.120 -0.000 0.000 0.274 52 V C 0.273 176.338 176.094 -0.048 0.000 1.028 52 V CA -0.520 61.710 62.300 -0.116 0.000 0.851 52 V CB 1.400 33.070 31.823 -0.255 0.000 1.000 52 V HN 0.936 nan 8.190 nan 0.000 0.456 53 E N 4.988 125.182 120.200 -0.010 0.000 2.115 53 E HA 0.205 4.555 4.350 -0.000 0.000 0.282 53 E C -0.154 176.453 176.600 0.012 0.000 0.987 53 E CA -0.392 56.009 56.400 0.000 0.000 0.797 53 E CB 0.692 30.397 29.700 0.007 0.000 1.086 53 E HN 0.765 nan 8.360 nan 0.000 0.397 54 N N 4.845 123.552 118.700 0.012 0.000 2.437 54 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 54 N C 0.170 175.680 175.510 0.000 0.000 1.041 54 N CA -0.195 52.867 53.050 0.020 0.000 0.940 54 N CB 0.466 38.975 38.487 0.035 0.000 1.133 54 N HN 0.429 nan 8.380 nan 0.000 0.506 55 K N 1.125 121.514 120.400 -0.019 0.000 2.374 55 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 55 K C 0.502 177.063 176.600 -0.065 0.000 1.023 55 K CA -0.175 56.088 56.287 -0.042 0.000 1.103 55 K CB 0.483 32.950 32.500 -0.056 0.000 0.848 55 K HN 0.323 nan 8.250 nan 0.000 0.528 56 S N 1.490 117.157 115.700 -0.055 0.000 2.585 56 S HA 0.111 4.581 4.470 -0.000 0.000 0.273 56 S C -1.868 172.721 174.600 -0.019 0.000 1.339 56 S CA -1.376 56.788 58.200 -0.060 0.000 1.028 56 S CB 0.795 63.970 63.200 -0.042 0.000 0.906 56 S HN -0.087 nan 8.310 nan 0.000 0.528 57 P HA 0.143 nan 4.420 nan 0.000 0.226 57 P C 0.034 177.345 177.300 0.019 0.000 1.153 57 P CA 0.706 63.809 63.100 0.005 0.000 0.777 57 P CB -0.182 31.525 31.700 0.013 0.000 0.794 58 I N -6.854 113.737 120.570 0.034 0.000 3.108 58 I HA 0.488 4.658 4.170 -0.000 0.000 0.312 58 I C -0.419 175.757 176.117 0.098 0.000 1.095 58 I CA -1.431 59.905 61.300 0.060 0.000 1.000 58 I CB 1.832 39.873 38.000 0.067 0.000 1.229 58 I HN -0.498 nan 8.210 nan 0.000 0.454 59 S N 1.909 117.675 115.700 0.111 0.000 2.558 59 S HA 0.136 4.606 4.470 -0.000 0.000 0.288 59 S C -0.233 174.486 174.600 0.199 0.000 1.318 59 S CA -0.179 58.089 58.200 0.113 0.000 1.056 59 S CB -0.079 63.167 63.200 0.077 0.000 0.853 59 S HN 0.485 nan 8.310 nan 0.000 0.505 60 E N 0.667 120.966 120.200 0.166 0.000 2.312 60 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 60 E C 0.105 176.777 176.600 0.121 0.000 0.894 60 E CA -0.624 55.919 56.400 0.239 0.000 0.773 60 E CB 2.025 31.885 29.700 0.266 0.000 1.241 60 E HN 0.668 nan 8.360 nan 0.000 0.432 61 G N 0.525 109.362 108.800 0.063 0.000 2.417 61 G HA2 0.608 4.568 3.960 -0.000 0.000 0.334 61 G HA3 0.608 4.568 3.960 -0.000 0.000 0.334 61 G C -1.462 173.416 174.900 -0.037 0.000 1.150 61 G CA -0.453 44.599 45.100 -0.080 0.000 0.923 61 G HN 0.296 nan 8.290 nan 0.000 0.485 62 F N 1.490 121.298 119.950 -0.238 0.000 2.745 62 F HA 0.586 5.113 4.527 -0.000 0.000 0.343 62 F C -0.367 175.239 175.800 -0.323 0.000 1.196 62 F CA -0.501 57.366 58.000 -0.221 0.000 1.021 62 F CB 1.712 40.657 39.000 -0.091 0.000 1.297 62 F HN 0.428 nan 8.300 nan 0.000 0.486 63 S N 6.357 121.635 115.700 -0.703 0.000 2.548 63 S HA 0.744 5.214 4.470 -0.000 0.000 0.286 63 S C -0.939 173.392 174.600 -0.447 0.000 1.098 63 S CA -0.647 57.170 58.200 -0.637 0.000 0.930 63 S CB 2.050 64.570 63.200 -1.132 0.000 1.070 63 S HN 0.500 nan 8.310 nan 0.000 0.480 64 I N 2.338 122.800 120.570 -0.180 0.000 2.560 64 I HA 0.207 4.377 4.170 -0.000 0.000 0.278 64 I C -0.359 175.752 176.117 -0.010 0.000 1.089 64 I CA -0.528 60.755 61.300 -0.029 0.000 1.086 64 I CB 1.685 39.615 38.000 -0.116 0.000 1.202 64 I HN 0.445 nan 8.210 nan 0.000 0.471 65 D N 4.014 124.487 120.400 0.122 0.000 2.106 65 D HA -0.223 4.417 4.640 -0.000 0.000 0.191 65 D C 2.254 178.458 176.300 -0.159 0.000 0.997 65 D CA 1.969 55.993 54.000 0.040 0.000 0.834 65 D CB 0.119 40.977 40.800 0.098 0.000 0.956 65 D HN 0.655 nan 8.370 nan 0.000 0.448 66 A N -0.328 122.288 122.820 -0.339 0.000 2.042 66 A HA -0.177 4.143 4.320 -0.000 0.000 0.222 66 A C 1.410 178.372 177.584 -1.037 0.000 1.167 66 A CA 1.189 52.749 52.037 -0.795 0.000 0.649 66 A CB -0.712 17.399 19.000 -1.482 0.000 0.809 66 A HN 0.305 nan 8.150 nan 0.000 0.457 67 F N -1.192 118.579 119.950 -0.299 0.000 2.735 67 F HA 0.422 4.949 4.527 0.000 0.000 0.304 67 F C 1.541 177.238 175.800 -0.172 0.000 1.119 67 F CA 0.201 58.062 58.000 -0.231 0.000 1.280 67 F CB 0.180 38.996 39.000 -0.307 0.000 0.994 67 F HN 0.256 nan 8.300 nan 0.000 0.520 68 G N 1.204 109.968 108.800 -0.060 0.000 2.258 68 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.274 68 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.274 68 G C -0.015 174.865 174.900 -0.033 0.000 1.021 68 G CA 0.218 45.300 45.100 -0.030 0.000 0.798 68 G HN 0.211 nan 8.290 nan 0.000 0.507 69 V N 0.077 119.941 119.914 -0.083 0.000 2.461 69 V HA 0.620 4.740 4.120 -0.000 0.000 0.275 69 V C 0.407 176.451 176.094 -0.084 0.000 1.047 69 V CA 0.305 62.551 62.300 -0.091 0.000 0.955 69 V CB 1.667 33.364 31.823 -0.210 0.000 0.988 69 V HN 0.551 nan 8.190 nan 0.000 0.471 70 Q N 3.705 123.472 119.800 -0.056 0.000 2.487 70 Q HA 0.341 4.681 4.340 -0.000 0.000 0.234 70 Q C -1.506 174.459 176.000 -0.058 0.000 0.828 70 Q CA -0.381 55.356 55.803 -0.110 0.000 0.907 70 Q CB 1.522 30.178 28.738 -0.136 0.000 1.462 70 Q HN 0.765 nan 8.270 nan 0.000 0.442 71 E N 1.623 121.804 120.200 -0.031 0.000 2.336 71 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 71 E C -1.166 175.419 176.600 -0.024 0.000 0.906 71 E CA -0.866 55.527 56.400 -0.012 0.000 0.781 71 E CB 2.677 32.386 29.700 0.015 0.000 1.261 71 E HN 0.333 nan 8.360 nan 0.000 0.436 72 V N 2.558 122.460 119.914 -0.019 0.000 2.409 72 V HA 0.306 4.426 4.120 -0.000 0.000 0.290 72 V C -0.657 175.440 176.094 0.006 0.000 1.017 72 V CA -0.642 61.650 62.300 -0.014 0.000 0.841 72 V CB 1.043 32.850 31.823 -0.027 0.000 1.003 72 V HN 0.449 nan 8.190 nan 0.000 0.426 73 I N 5.110 125.696 120.570 0.027 0.000 2.315 73 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 73 I C 0.612 176.750 176.117 0.034 0.000 1.006 73 I CA -0.202 61.112 61.300 0.024 0.000 1.265 73 I CB 0.937 38.952 38.000 0.026 0.000 1.387 73 I HN 0.435 nan 8.210 nan 0.000 0.475 74 K N 3.979 124.392 120.400 0.023 0.000 2.319 74 K HA 0.478 4.798 4.320 -0.000 0.000 0.265 74 K C 0.297 176.913 176.600 0.027 0.000 1.000 74 K CA -0.503 55.800 56.287 0.026 0.000 0.943 74 K CB 0.426 32.935 32.500 0.016 0.000 0.950 74 K HN 0.736 nan 8.250 nan 0.000 0.485 75 A N 1.239 124.077 122.820 0.030 0.000 2.546 75 A HA 0.299 4.619 4.320 -0.000 0.000 0.243 75 A C 1.304 178.894 177.584 0.011 0.000 1.063 75 A CA 0.817 52.867 52.037 0.022 0.000 0.757 75 A CB -0.859 18.153 19.000 0.021 0.000 0.991 75 A HN 0.931 nan 8.150 nan 0.000 0.503 76 G N 1.375 110.178 108.800 0.005 0.000 2.205 76 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 76 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 76 G C 0.132 175.032 174.900 0.001 0.000 0.980 76 G CA 0.556 45.656 45.100 0.000 0.000 0.632 76 G HN 0.821 nan 8.290 nan 0.000 0.533 77 E N 0.560 120.762 120.200 0.003 0.000 2.283 77 E HA 0.602 4.952 4.350 -0.000 0.000 0.267 77 E C -0.199 176.399 176.600 -0.004 0.000 1.045 77 E CA -0.018 56.382 56.400 -0.000 0.000 0.884 77 E CB 1.243 30.944 29.700 0.001 0.000 1.106 77 E HN 0.137 nan 8.360 nan 0.000 0.408 78 T N 1.842 116.390 114.554 -0.010 0.000 2.824 78 T HA 0.422 4.772 4.350 -0.000 0.000 0.282 78 T C -0.231 174.453 174.700 -0.026 0.000 0.993 78 T CA -0.656 61.434 62.100 -0.017 0.000 0.967 78 T CB 1.420 70.279 68.868 -0.015 0.000 0.960 78 T HN 0.228 nan 8.240 nan 0.000 0.441 79 K N 2.025 122.399 120.400 -0.043 0.000 2.427 79 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 79 K C -0.962 175.594 176.600 -0.073 0.000 0.931 79 K CA -0.559 55.698 56.287 -0.050 0.000 0.793 79 K CB 1.546 34.017 32.500 -0.048 0.000 1.211 79 K HN 0.484 nan 8.250 nan 0.000 0.426 80 T N 4.696 119.217 114.554 -0.055 0.000 2.743 80 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 80 T C -0.123 174.551 174.700 -0.044 0.000 0.945 80 T CA -0.568 61.499 62.100 -0.055 0.000 1.030 80 T CB 0.206 69.050 68.868 -0.040 0.000 0.912 80 T HN 0.310 nan 8.240 nan 0.000 0.483 81 I N 3.311 123.849 120.570 -0.054 0.000 2.331 81 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 81 I C 0.431 176.622 176.117 0.124 0.000 0.998 81 I CA -0.557 60.754 61.300 0.019 0.000 1.267 81 I CB 0.896 38.865 38.000 -0.052 0.000 1.386 81 I HN 0.505 nan 8.210 nan 0.000 0.476 82 S N 7.242 123.035 115.700 0.156 0.000 2.502 82 S HA 0.869 5.339 4.470 -0.000 0.000 0.304 82 S C -0.642 174.110 174.600 0.254 0.000 1.097 82 S CA -0.536 57.735 58.200 0.117 0.000 1.045 82 S CB 1.785 65.002 63.200 0.028 0.000 1.019 82 S HN 0.497 nan 8.310 nan 0.000 0.481 83 F N -1.278 118.660 119.950 -0.019 0.000 2.741 83 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 83 F C -1.115 174.631 175.800 -0.090 0.000 1.149 83 F CA -0.891 57.090 58.000 -0.032 0.000 0.930 83 F CB 0.746 39.738 39.000 -0.014 0.000 1.312 83 F HN 0.279 nan 8.300 nan 0.000 0.450 84 T N 1.866 116.417 114.554 -0.005 0.000 2.758 84 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 84 T C 0.000 174.600 174.700 -0.167 0.000 0.981 84 T CA -0.183 61.832 62.100 -0.142 0.000 0.965 84 T CB 1.283 70.138 68.868 -0.022 0.000 0.927 84 T HN 0.934 nan 8.240 nan 0.000 0.448 85 A N 3.493 126.085 122.820 -0.381 0.000 2.981 85 A HA 0.203 4.523 4.320 -0.000 0.000 0.280 85 A C 1.390 178.963 177.584 -0.019 0.000 1.743 85 A CA -0.592 51.113 52.037 -0.553 0.000 1.430 85 A CB -0.424 18.365 19.000 -0.353 0.000 1.085 85 A HN 0.850 nan 8.150 nan 0.000 0.597 86 D N 0.728 121.270 120.400 0.236 0.000 2.336 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.229 86 D C 0.028 176.508 176.300 0.300 0.000 1.061 86 D CA 0.507 54.654 54.000 0.245 0.000 0.875 86 D CB 0.152 41.078 40.800 0.209 0.000 0.904 86 D HN 0.481 nan 8.370 nan 0.000 0.525 87 K N 0.149 120.828 120.400 0.465 0.000 2.535 87 K HA 0.591 4.911 4.320 -0.000 0.000 0.250 87 K C -1.023 175.887 176.600 0.517 0.000 0.948 87 K CA -0.760 55.750 56.287 0.372 0.000 0.796 87 K CB 2.629 35.248 32.500 0.199 0.000 1.216 87 K HN 0.024 nan 8.250 nan 0.000 0.432 88 A N 1.826 124.866 122.820 0.367 0.000 2.371 88 A HA 0.838 5.158 4.320 -0.000 0.000 0.257 88 A C 0.439 178.226 177.584 0.339 0.000 1.089 88 A CA 0.714 52.952 52.037 0.334 0.000 0.794 88 A CB 0.489 19.598 19.000 0.181 0.000 1.029 88 A HN 0.886 nan 8.150 nan 0.000 0.488 89 G N -1.096 107.805 108.800 0.169 0.000 2.350 89 G HA2 0.595 4.555 3.960 -0.000 0.000 0.282 89 G HA3 0.595 4.555 3.960 -0.000 0.000 0.282 89 G C -0.807 173.751 174.900 -0.570 0.000 1.314 89 G CA 0.027 44.959 45.100 -0.279 0.000 0.915 89 G HN 2.056 nan 8.290 nan 0.000 0.499 90 A N -0.439 121.827 122.820 -0.925 0.000 2.335 90 A HA 0.877 5.197 4.320 -0.000 0.000 0.304 90 A C -1.265 175.810 177.584 -0.849 0.000 1.118 90 A CA -0.499 51.178 52.037 -0.601 0.000 0.757 90 A CB 0.510 19.339 19.000 -0.284 0.000 1.188 90 A HN 1.145 nan 8.150 nan 0.000 0.460 91 F N 0.816 120.810 119.950 0.073 0.000 2.529 91 F HA 0.447 4.974 4.527 -0.000 0.000 0.320 91 F C 0.712 176.532 175.800 0.034 0.000 1.118 91 F CA -0.573 57.457 58.000 0.049 0.000 0.915 91 F CB 2.267 41.327 39.000 0.100 0.000 1.161 91 F HN 0.411 nan 8.300 nan 0.000 0.445 92 T N 4.209 118.852 114.554 0.149 0.000 2.888 92 T HA 0.331 4.681 4.350 -0.000 0.000 0.301 92 T C 0.170 174.965 174.700 0.158 0.000 1.001 92 T CA 0.062 62.213 62.100 0.085 0.000 1.147 92 T CB 0.086 68.936 68.868 -0.030 0.000 0.931 92 T HN 0.326 nan 8.240 nan 0.000 0.541 93 I N 5.565 126.172 120.570 0.061 0.000 2.315 93 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 93 I C -0.052 176.046 176.117 -0.031 0.000 1.006 93 I CA -0.645 60.582 61.300 -0.122 0.000 1.265 93 I CB 0.595 38.425 38.000 -0.284 0.000 1.387 93 I HN 0.665 nan 8.210 nan 0.000 0.475 94 W N 5.907 126.985 121.300 -0.370 0.000 3.029 94 W HA 0.473 5.133 4.660 -0.000 0.000 0.339 94 W C -1.511 174.787 176.519 -0.369 0.000 1.198 94 W CA -2.067 55.089 57.345 -0.316 0.000 1.148 94 W CB 0.671 30.010 29.460 -0.202 0.000 1.451 94 W HN 0.441 nan 8.180 nan 0.000 0.564 95 C N 4.995 124.070 119.300 -0.376 0.000 2.265 95 C HA 0.193 4.653 4.460 -0.000 0.000 0.332 95 C C 1.637 176.384 174.990 -0.405 0.000 1.248 95 C CA -0.230 58.466 59.018 -0.536 0.000 1.727 95 C CB 0.006 27.310 27.740 -0.726 0.000 2.348 95 C HN 0.642 nan 8.230 nan 0.000 0.519 96 Q N 4.831 124.201 119.800 -0.718 0.000 2.444 96 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 96 Q C 0.865 176.722 176.000 -0.239 0.000 0.948 96 Q CA 1.243 56.683 55.803 -0.605 0.000 0.946 96 Q CB -0.091 28.169 28.738 -0.796 0.000 1.027 96 Q HN 0.925 nan 8.270 nan 0.000 0.513 97 L N -0.516 120.499 121.223 -0.346 0.000 2.408 97 L HA 0.219 4.559 4.340 -0.000 0.000 0.215 97 L C 0.347 176.973 176.870 -0.405 0.000 1.081 97 L CA 0.302 54.874 54.840 -0.446 0.000 0.840 97 L CB 0.076 41.692 42.059 -0.739 0.000 1.002 97 L HN 0.196 nan 8.230 nan 0.000 0.468 98 H N -1.621 117.516 119.070 0.112 0.000 2.771 98 H HA 0.379 4.935 4.556 -0.000 0.000 0.367 98 H C -2.371 173.052 175.328 0.157 0.000 1.172 98 H CA -2.309 53.830 56.048 0.151 0.000 1.186 98 H CB 0.629 30.522 29.762 0.219 0.000 1.790 98 H HN -0.241 nan 8.280 nan 0.000 0.556 99 P HA -0.058 nan 4.420 nan 0.000 0.264 99 P C 0.472 177.890 177.300 0.197 0.000 1.183 99 P CA -0.112 63.104 63.100 0.194 0.000 0.763 99 P CB 0.816 32.614 31.700 0.162 0.000 0.807 100 K N 2.686 123.173 120.400 0.145 0.000 2.152 100 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 100 K C 1.130 177.798 176.600 0.114 0.000 1.048 100 K CA 1.470 57.830 56.287 0.121 0.000 0.933 100 K CB -0.413 32.119 32.500 0.053 0.000 0.721 100 K HN 0.592 nan 8.250 nan 0.000 0.447 101 N N 0.287 119.048 118.700 0.103 0.000 2.322 101 N HA -0.033 4.707 4.740 -0.000 0.000 0.194 101 N C 1.080 176.657 175.510 0.111 0.000 1.126 101 N CA 0.224 53.328 53.050 0.089 0.000 0.845 101 N CB 0.231 38.755 38.487 0.061 0.000 0.976 101 N HN 0.053 nan 8.380 nan 0.000 0.475 102 I N 0.150 120.814 120.570 0.157 0.000 3.132 102 I HA 0.067 4.237 4.170 -0.000 0.000 0.255 102 I C 0.464 176.691 176.117 0.183 0.000 1.118 102 I CA 0.400 61.804 61.300 0.174 0.000 1.463 102 I CB -1.001 37.138 38.000 0.231 0.000 1.356 102 I HN 0.220 nan 8.210 nan 0.000 0.463 103 H N 3.222 122.371 119.070 0.131 0.000 2.818 103 H HA 0.393 4.949 4.556 -0.000 0.000 0.269 103 H C -0.193 175.202 175.328 0.112 0.000 1.277 103 H CA -0.498 55.626 56.048 0.127 0.000 1.290 103 H CB 0.116 30.006 29.762 0.213 0.000 1.479 103 H HN 0.052 nan 8.280 nan 0.000 0.507 104 L N 6.703 128.103 121.223 0.294 0.000 2.525 104 L HA 0.089 4.429 4.340 -0.000 0.000 0.278 104 L C -1.929 175.043 176.870 0.170 0.000 1.218 104 L CA -1.740 53.209 54.840 0.181 0.000 0.878 104 L CB 0.206 42.333 42.059 0.113 0.000 1.127 104 L HN 0.573 nan 8.230 nan 0.000 0.492 105 P HA 0.253 nan 4.420 nan 0.000 0.274 105 P C -0.139 177.189 177.300 0.047 0.000 1.246 105 P CA -0.282 62.854 63.100 0.060 0.000 0.795 105 P CB 0.997 32.726 31.700 0.048 0.000 1.006 106 G N -0.608 108.206 108.800 0.023 0.000 3.251 106 G HA2 0.698 4.658 3.960 -0.000 0.000 0.248 106 G HA3 0.698 4.658 3.960 -0.000 0.000 0.248 106 G C -1.443 173.466 174.900 0.015 0.000 1.320 106 G CA -0.536 44.576 45.100 0.021 0.000 0.982 106 G HN 0.414 nan 8.290 nan 0.000 0.575 107 T N -0.070 114.497 114.554 0.021 0.000 2.933 107 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 107 T C -1.533 173.208 174.700 0.068 0.000 1.092 107 T CA -0.306 61.819 62.100 0.041 0.000 1.008 107 T CB 1.900 70.781 68.868 0.022 0.000 1.102 107 T HN 0.561 nan 8.240 nan 0.000 0.469 108 L N 3.511 124.825 121.223 0.152 0.000 2.280 108 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 108 L C -0.814 176.218 176.870 0.271 0.000 1.023 108 L CA -0.293 54.680 54.840 0.223 0.000 0.819 108 L CB 0.686 42.957 42.059 0.353 0.000 1.212 108 L HN 0.488 nan 8.230 nan 0.000 0.420 109 N N 4.487 123.295 118.700 0.180 0.000 2.408 109 N HA 0.407 5.147 4.740 -0.000 0.000 0.280 109 N C -1.314 174.322 175.510 0.209 0.000 1.002 109 N CA -0.358 52.782 53.050 0.150 0.000 0.907 109 N CB 2.500 41.030 38.487 0.072 0.000 1.161 109 N HN 0.382 nan 8.380 nan 0.000 0.488 110 V N 2.944 123.023 119.914 0.274 0.000 2.313 110 V HA 0.237 4.357 4.120 -0.000 0.000 0.278 110 V C 0.322 176.529 176.094 0.188 0.000 1.017 110 V CA -0.785 61.682 62.300 0.278 0.000 0.823 110 V CB 1.395 33.498 31.823 0.466 0.000 1.010 110 V HN 0.295 nan 8.190 nan 0.000 0.443 111 V N 4.534 124.527 119.914 0.131 0.000 2.498 111 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 111 V C 0.601 176.748 176.094 0.089 0.000 1.048 111 V CA -0.219 62.137 62.300 0.093 0.000 0.967 111 V CB 1.487 33.353 31.823 0.072 0.000 0.988 111 V HN 0.957 nan 8.190 nan 0.000 0.473 112 E N 0.000 120.247 120.200 0.078 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.442 56.400 0.070 0.000 0.976 112 E CB 0.000 29.739 29.700 0.065 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440