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 3i9h_1_H DATA FIRST_RESID 2 DATA SEQUENCE KAVTFYEDIN YGGASVSLQP GNYTLSQLNT AKIPNDWMTS LKVPSGWTVD DATA SEQUENCE VYENDNFTGT KWTYTSDTPW VGNDANDKMT SVKIYST 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.492 176.600 -0.180 0.000 0.988 2 K CA 0.000 56.200 56.287 -0.146 0.000 0.838 2 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 3 A N 1.229 123.868 122.820 -0.302 0.000 2.493 3 A HA 0.672 4.992 4.320 -0.000 0.000 0.300 3 A C -1.566 175.859 177.584 -0.265 0.000 1.152 3 A CA -0.755 51.160 52.037 -0.203 0.000 0.643 3 A CB 1.429 20.473 19.000 0.073 0.000 1.316 3 A HN 0.359 nan 8.150 nan 0.000 0.469 4 V N 1.326 121.213 119.914 -0.045 0.000 2.432 4 V HA 0.555 4.675 4.120 -0.000 0.000 0.275 4 V C -0.063 175.831 176.094 -0.333 0.000 1.043 4 V CA -0.014 62.166 62.300 -0.201 0.000 0.925 4 V CB 1.259 33.007 31.823 -0.126 0.000 0.985 4 V HN 0.824 nan 8.190 nan 0.000 0.466 5 T N 6.046 120.346 114.554 -0.422 0.000 2.779 5 T HA 0.624 4.974 4.350 -0.000 0.000 0.280 5 T C -0.654 173.701 174.700 -0.574 0.000 0.987 5 T CA -0.080 61.770 62.100 -0.416 0.000 0.966 5 T CB 0.593 69.243 68.868 -0.363 0.000 0.933 5 T HN 0.282 nan 8.240 nan 0.000 0.442 6 F N 2.335 122.160 119.950 -0.208 0.000 2.443 6 F HA 0.582 5.109 4.527 -0.000 0.000 0.335 6 F C -0.250 175.428 175.800 -0.202 0.000 1.104 6 F CA -0.970 56.996 58.000 -0.056 0.000 1.013 6 F CB 1.032 40.125 39.000 0.155 0.000 1.136 6 F HN 0.485 nan 8.300 nan 0.000 0.470 7 Y N 0.593 120.973 120.300 0.132 0.000 2.468 7 Y HA 0.229 4.778 4.550 -0.000 0.000 0.342 7 Y C 1.229 176.737 175.900 -0.653 0.000 1.021 7 Y CA -0.977 57.074 58.100 -0.081 0.000 1.079 7 Y CB 1.566 40.039 38.460 0.023 0.000 1.226 7 Y HN 0.703 nan 8.280 nan 0.000 0.460 8 E N 0.828 120.628 120.200 -0.667 0.000 2.047 8 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 8 E C -0.450 175.819 176.600 -0.551 0.000 0.987 8 E CA 1.206 56.912 56.400 -1.156 0.000 0.799 8 E CB 0.229 29.689 29.700 -0.400 0.000 0.752 8 E HN 0.678 nan 8.360 nan 0.000 0.449 9 D N 0.087 120.356 120.400 -0.218 0.000 2.442 9 D HA 0.164 4.804 4.640 -0.000 0.000 0.254 9 D C 0.125 176.367 176.300 -0.097 0.000 1.069 9 D CA -0.674 53.248 54.000 -0.131 0.000 1.017 9 D CB 0.918 41.671 40.800 -0.079 0.000 1.172 9 D HN 0.072 nan 8.370 nan 0.000 0.561 10 I N 1.336 121.866 120.570 -0.066 0.000 2.813 10 I HA -0.098 4.072 4.170 -0.000 0.000 0.287 10 I C 0.574 176.562 176.117 -0.215 0.000 1.196 10 I CA 0.360 61.624 61.300 -0.060 0.000 1.421 10 I CB -0.310 37.632 38.000 -0.097 0.000 1.365 10 I HN 0.552 nan 8.210 nan 0.000 0.591 11 N N 5.875 124.355 118.700 -0.368 0.000 2.725 11 N HA -0.285 4.455 4.740 -0.000 0.000 0.251 11 N C -0.341 174.743 175.510 -0.711 0.000 1.031 11 N CA 1.521 54.170 53.050 -0.667 0.000 0.720 11 N CB -1.614 36.642 38.487 -0.385 0.000 0.930 11 N HN 0.694 nan 8.380 nan 0.000 0.543 12 Y N -4.391 115.647 120.300 -0.436 0.000 3.929 12 Y HA -0.274 4.275 4.550 -0.000 0.000 0.225 12 Y C 1.293 176.925 175.900 -0.447 0.000 1.200 12 Y CA 0.097 57.621 58.100 -0.960 0.000 1.791 12 Y CB -1.734 36.082 38.460 -1.073 0.000 1.561 12 Y HN 0.466 nan 8.280 nan 0.000 0.657 13 G N -0.199 108.545 108.800 -0.092 0.000 2.521 13 G HA2 0.697 4.657 3.960 -0.000 0.000 0.323 13 G HA3 0.697 4.657 3.960 -0.000 0.000 0.323 13 G C 0.483 175.437 174.900 0.091 0.000 1.211 13 G CA 0.169 45.274 45.100 0.009 0.000 0.979 13 G HN 1.057 nan 8.290 nan 0.000 0.490 14 G N -1.018 107.835 108.800 0.090 0.000 2.752 14 G HA2 0.322 4.282 3.960 -0.000 0.000 0.234 14 G HA3 0.322 4.282 3.960 -0.000 0.000 0.234 14 G C 0.630 175.651 174.900 0.202 0.000 1.367 14 G CA 0.127 45.296 45.100 0.115 0.000 0.879 14 G HN 2.092 nan 8.290 nan 0.000 0.563 15 A N -0.377 122.595 122.820 0.254 0.000 2.492 15 A HA 0.669 4.989 4.320 -0.000 0.000 0.236 15 A C 1.049 178.869 177.584 0.394 0.000 1.078 15 A CA 1.649 53.879 52.037 0.321 0.000 0.773 15 A CB -0.009 19.222 19.000 0.385 0.000 1.023 15 A HN 2.572 nan 8.150 nan 0.000 0.504 16 S N -1.129 114.736 115.700 0.275 0.000 2.579 16 S HA 0.717 5.187 4.470 -0.000 0.000 0.272 16 S C -1.145 173.501 174.600 0.078 0.000 1.141 16 S CA -0.617 57.661 58.200 0.130 0.000 0.843 16 S CB 1.531 64.601 63.200 -0.216 0.000 1.122 16 S HN 1.251 nan 8.310 nan 0.000 0.468 17 V N 1.403 121.351 119.914 0.057 0.000 2.777 17 V HA 0.633 4.753 4.120 -0.000 0.000 0.306 17 V C -0.607 175.516 176.094 0.047 0.000 1.112 17 V CA -0.601 61.717 62.300 0.030 0.000 0.917 17 V CB 2.209 34.031 31.823 -0.003 0.000 1.018 17 V HN 1.020 nan 8.190 nan 0.000 0.426 18 S N 5.261 120.964 115.700 0.004 0.000 2.475 18 S HA 0.830 5.300 4.470 -0.000 0.000 0.298 18 S C -0.618 174.009 174.600 0.045 0.000 1.119 18 S CA -0.573 57.630 58.200 0.005 0.000 1.085 18 S CB 1.247 64.426 63.200 -0.035 0.000 1.028 18 S HN 0.512 nan 8.310 nan 0.000 0.489 19 L N 2.152 123.431 121.223 0.092 0.000 2.371 19 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 19 L C -0.225 176.764 176.870 0.198 0.000 1.006 19 L CA -1.040 53.842 54.840 0.069 0.000 0.818 19 L CB 1.694 43.694 42.059 -0.100 0.000 1.354 19 L HN 0.424 nan 8.230 nan 0.000 0.415 20 Q N 0.946 120.886 119.800 0.232 0.000 2.185 20 Q HA 0.432 4.772 4.340 -0.000 0.000 0.225 20 Q C -2.295 173.879 176.000 0.290 0.000 0.983 20 Q CA -1.830 54.150 55.803 0.295 0.000 0.950 20 Q CB 0.713 29.581 28.738 0.218 0.000 1.176 20 Q HN 0.261 nan 8.270 nan 0.000 0.510 21 P HA 0.247 nan 4.420 nan 0.000 0.266 21 P C -0.465 176.826 177.300 -0.015 0.000 1.195 21 P CA 0.498 63.542 63.100 -0.093 0.000 0.768 21 P CB 0.475 31.953 31.700 -0.369 0.000 0.838 22 G N 1.620 110.360 108.800 -0.101 0.000 2.343 22 G HA2 0.141 4.101 3.960 -0.000 0.000 0.289 22 G HA3 0.141 4.101 3.960 -0.000 0.000 0.289 22 G C -1.943 172.701 174.900 -0.426 0.000 1.295 22 G CA -0.712 44.188 45.100 -0.333 0.000 0.869 22 G HN 0.400 nan 8.290 nan 0.000 0.522 23 N N 0.336 118.676 118.700 -0.599 0.000 2.524 23 N HA 0.469 5.209 4.740 -0.000 0.000 0.261 23 N C -1.665 173.734 175.510 -0.185 0.000 0.998 23 N CA -0.251 52.567 53.050 -0.386 0.000 0.915 23 N CB 1.380 39.523 38.487 -0.574 0.000 1.187 23 N HN 0.413 nan 8.380 nan 0.000 0.507 24 Y N 0.300 120.782 120.300 0.304 0.000 2.331 24 Y HA 0.294 4.844 4.550 -0.000 0.000 0.338 24 Y C 1.521 177.501 175.900 0.134 0.000 0.992 24 Y CA -0.888 57.333 58.100 0.201 0.000 1.121 24 Y CB 1.038 39.550 38.460 0.086 0.000 1.184 24 Y HN 0.305 nan 8.280 nan 0.000 0.469 25 T N 0.332 114.941 114.554 0.092 0.000 2.824 25 T HA 0.133 4.483 4.350 -0.000 0.000 0.277 25 T C 1.197 175.865 174.700 -0.053 0.000 0.975 25 T CA -0.879 61.137 62.100 -0.140 0.000 0.966 25 T CB 0.911 69.678 68.868 -0.168 0.000 1.054 25 T HN 0.671 nan 8.240 nan 0.000 0.533 26 L N 1.388 122.553 121.223 -0.097 0.000 1.990 26 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 26 L C 2.597 179.437 176.870 -0.051 0.000 1.072 26 L CA 3.066 57.869 54.840 -0.062 0.000 0.755 26 L CB -1.743 40.278 42.059 -0.063 0.000 0.889 26 L HN 1.029 nan 8.230 nan 0.000 0.432 27 S N -0.594 115.077 115.700 -0.049 0.000 2.383 27 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 27 S C 1.769 176.356 174.600 -0.022 0.000 1.030 27 S CA 1.374 59.551 58.200 -0.038 0.000 1.002 27 S CB -0.539 62.640 63.200 -0.035 0.000 0.829 27 S HN 0.662 nan 8.310 nan 0.000 0.467 28 Q N 0.716 120.520 119.800 0.006 0.000 2.172 28 Q HA 0.168 4.508 4.340 -0.000 0.000 0.200 28 Q C 2.278 178.302 176.000 0.041 0.000 0.964 28 Q CA 1.153 56.990 55.803 0.057 0.000 0.855 28 Q CB -0.395 28.422 28.738 0.133 0.000 0.918 28 Q HN 0.534 nan 8.270 nan 0.000 0.444 29 L N 0.683 121.904 121.223 -0.003 0.000 2.109 29 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 29 L C 1.792 178.578 176.870 -0.141 0.000 1.086 29 L CA 0.629 55.411 54.840 -0.097 0.000 0.760 29 L CB -0.313 41.672 42.059 -0.122 0.000 0.910 29 L HN 0.240 nan 8.230 nan 0.000 0.437 30 N N -0.603 118.030 118.700 -0.112 0.000 2.166 30 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 30 N C 1.809 177.254 175.510 -0.109 0.000 1.019 30 N CA 1.647 54.620 53.050 -0.128 0.000 0.856 30 N CB -0.524 37.907 38.487 -0.093 0.000 0.993 30 N HN 0.218 nan 8.380 nan 0.000 0.426 31 T N 0.512 115.024 114.554 -0.069 0.000 2.746 31 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 31 T C 1.556 176.219 174.700 -0.062 0.000 1.039 31 T CA 1.324 63.395 62.100 -0.048 0.000 1.142 31 T CB -0.281 68.578 68.868 -0.014 0.000 0.866 31 T HN 0.337 nan 8.240 nan 0.000 0.444 32 A N 0.694 123.467 122.820 -0.078 0.000 2.291 32 A HA 0.184 4.504 4.320 -0.000 0.000 0.220 32 A C 0.742 178.238 177.584 -0.147 0.000 1.262 32 A CA 0.133 52.112 52.037 -0.095 0.000 0.867 32 A CB -0.267 18.665 19.000 -0.113 0.000 0.888 32 A HN 0.306 nan 8.150 nan 0.000 0.487 33 K N -1.490 118.807 120.400 -0.170 0.000 3.281 33 K HA -0.166 4.154 4.320 -0.000 0.000 0.295 33 K C -0.362 175.984 176.600 -0.425 0.000 1.233 33 K CA 0.895 57.042 56.287 -0.233 0.000 0.866 33 K CB -2.475 29.923 32.500 -0.170 0.000 1.265 33 K HN 0.616 nan 8.250 nan 0.000 0.482 34 I N 2.219 122.519 120.570 -0.451 0.000 2.330 34 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 34 I C -2.030 173.742 176.117 -0.575 0.000 1.025 34 I CA -2.174 58.700 61.300 -0.710 0.000 1.197 34 I CB 1.345 39.062 38.000 -0.472 0.000 1.358 34 I HN -0.215 nan 8.210 nan 0.000 0.467 35 P HA 0.035 nan 4.420 nan 0.000 0.272 35 P C -0.454 176.779 177.300 -0.111 0.000 1.230 35 P CA -0.329 62.540 63.100 -0.385 0.000 0.788 35 P CB 0.493 31.936 31.700 -0.428 0.000 0.949 36 N N 1.710 120.395 118.700 -0.024 0.000 2.444 36 N HA -0.013 4.727 4.740 -0.000 0.000 0.255 36 N C -0.385 175.202 175.510 0.129 0.000 1.255 36 N CA 0.321 53.396 53.050 0.042 0.000 0.933 36 N CB -0.402 38.099 38.487 0.023 0.000 1.143 36 N HN 0.384 nan 8.380 nan 0.000 0.453 37 D N 0.960 121.439 120.400 0.132 0.000 2.829 37 D HA -0.247 4.393 4.640 -0.000 0.000 0.219 37 D C 0.219 176.648 176.300 0.216 0.000 1.239 37 D CA 0.502 54.585 54.000 0.139 0.000 0.685 37 D CB -0.986 39.875 40.800 0.101 0.000 0.950 37 D HN 0.696 nan 8.370 nan 0.000 0.398 38 W N 0.213 121.511 121.300 -0.003 0.000 2.977 38 W HA 0.204 4.864 4.660 -0.000 0.000 0.236 38 W C 0.425 176.956 176.519 0.020 0.000 1.053 38 W CA -0.387 56.962 57.345 0.007 0.000 1.375 38 W CB 0.296 29.757 29.460 0.001 0.000 0.814 38 W HN 0.018 nan 8.180 nan 0.000 0.713 39 M N 2.319 121.999 119.600 0.132 0.000 2.228 39 M HA 0.146 4.626 4.480 -0.000 0.000 0.351 39 M C 0.074 176.269 176.300 -0.175 0.000 1.233 39 M CA 1.119 56.369 55.300 -0.083 0.000 1.129 39 M CB 1.359 34.054 32.600 0.158 0.000 1.604 39 M HN 0.075 nan 8.290 nan 0.000 0.457 40 T N 1.547 115.972 114.554 -0.214 0.000 2.980 40 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 40 T C 0.027 174.644 174.700 -0.138 0.000 0.962 40 T CA 0.307 62.307 62.100 -0.167 0.000 0.932 40 T CB 0.330 69.159 68.868 -0.065 0.000 1.188 40 T HN 0.812 nan 8.240 nan 0.000 0.500 41 S N 1.412 117.076 115.700 -0.060 0.000 2.579 41 S HA 0.847 5.317 4.470 -0.000 0.000 0.272 41 S C -1.484 173.228 174.600 0.186 0.000 1.141 41 S CA -1.046 57.144 58.200 -0.017 0.000 0.843 41 S CB 2.109 65.234 63.200 -0.126 0.000 1.122 41 S HN 0.469 nan 8.310 nan 0.000 0.468 42 L N -1.615 119.715 121.223 0.179 0.000 2.540 42 L HA 0.761 5.101 4.340 -0.000 0.000 0.256 42 L C -1.726 175.220 176.870 0.126 0.000 1.001 42 L CA -1.158 53.761 54.840 0.131 0.000 0.843 42 L CB 1.942 43.877 42.059 -0.206 0.000 1.436 42 L HN 0.681 nan 8.230 nan 0.000 0.410 43 K N 1.621 122.014 120.400 -0.012 0.000 2.323 43 K HA 0.739 5.059 4.320 -0.000 0.000 0.259 43 K C -1.442 175.057 176.600 -0.168 0.000 0.947 43 K CA -0.785 55.440 56.287 -0.103 0.000 0.819 43 K CB 2.707 35.110 32.500 -0.162 0.000 1.109 43 K HN 0.455 nan 8.250 nan 0.000 0.429 44 V N 4.616 124.460 119.914 -0.116 0.000 2.487 44 V HA 0.291 4.411 4.120 -0.000 0.000 0.298 44 V C -2.286 173.702 176.094 -0.178 0.000 1.028 44 V CA -2.236 60.003 62.300 -0.102 0.000 0.860 44 V CB 1.607 33.460 31.823 0.050 0.000 0.991 44 V HN 0.647 nan 8.190 nan 0.000 0.427 45 P HA 0.152 nan 4.420 nan 0.000 0.270 45 P C -0.181 176.945 177.300 -0.289 0.000 1.223 45 P CA 0.038 62.794 63.100 -0.573 0.000 0.785 45 P CB 0.397 31.259 31.700 -1.398 0.000 0.923 46 S N 0.936 116.529 115.700 -0.178 0.000 2.549 46 S HA 0.360 4.830 4.470 -0.000 0.000 0.283 46 S C 1.496 176.168 174.600 0.120 0.000 1.320 46 S CA 0.885 59.078 58.200 -0.013 0.000 1.058 46 S CB -0.212 62.982 63.200 -0.011 0.000 0.882 46 S HN 0.900 nan 8.310 nan 0.000 0.498 47 G N 2.075 110.980 108.800 0.175 0.000 2.268 47 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.240 47 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.240 47 G C -0.117 174.998 174.900 0.358 0.000 1.010 47 G CA -0.231 45.013 45.100 0.241 0.000 0.618 47 G HN 0.574 nan 8.290 nan 0.000 0.516 48 W N 1.907 123.244 121.300 0.063 0.000 2.184 48 W HA 0.619 5.279 4.660 -0.000 0.000 0.338 48 W C 0.907 177.491 176.519 0.107 0.000 1.257 48 W CA 0.482 57.882 57.345 0.092 0.000 1.243 48 W CB 0.822 30.333 29.460 0.085 0.000 1.122 48 W HN 0.573 nan 8.180 nan 0.000 0.585 49 T N -1.033 113.730 114.554 0.348 0.000 2.886 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 49 T C -1.515 173.395 174.700 0.350 0.000 1.012 49 T CA -0.886 61.379 62.100 0.274 0.000 0.982 49 T CB 1.307 70.264 68.868 0.148 0.000 1.018 49 T HN 0.132 nan 8.240 nan 0.000 0.451 50 V N 3.102 123.227 119.914 0.353 0.000 2.407 50 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 50 V C -0.821 175.508 176.094 0.392 0.000 1.018 50 V CA -0.816 61.731 62.300 0.412 0.000 0.842 50 V CB 1.625 33.707 31.823 0.430 0.000 0.996 50 V HN 0.946 nan 8.190 nan 0.000 0.426 51 D N 3.933 124.552 120.400 0.365 0.000 2.396 51 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 51 D C -0.299 176.141 176.300 0.232 0.000 1.121 51 D CA 0.000 54.115 54.000 0.192 0.000 0.853 51 D CB 2.121 43.005 40.800 0.141 0.000 1.043 51 D HN 0.239 nan 8.370 nan 0.000 0.500 52 V N 3.870 123.944 119.914 0.267 0.000 2.432 52 V HA 0.174 4.294 4.120 -0.000 0.000 0.275 52 V C -0.399 175.844 176.094 0.248 0.000 1.043 52 V CA -0.448 62.101 62.300 0.414 0.000 0.925 52 V CB 0.172 32.358 31.823 0.606 0.000 0.985 52 V HN 0.333 nan 8.190 nan 0.000 0.466 53 Y N 2.119 122.631 120.300 0.353 0.000 2.360 53 Y HA 0.266 4.816 4.550 -0.000 0.000 0.337 53 Y C 1.299 177.357 175.900 0.263 0.000 1.039 53 Y CA -0.610 57.622 58.100 0.220 0.000 1.109 53 Y CB 1.461 40.029 38.460 0.180 0.000 1.201 53 Y HN 0.726 nan 8.280 nan 0.000 0.458 54 E N 1.798 122.185 120.200 0.311 0.000 2.077 54 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 54 E C -0.208 176.529 176.600 0.228 0.000 0.989 54 E CA 1.030 57.643 56.400 0.354 0.000 0.800 54 E CB 0.221 30.032 29.700 0.185 0.000 0.746 54 E HN 0.651 nan 8.360 nan 0.000 0.452 55 N N 0.580 119.377 118.700 0.161 0.000 2.592 55 N HA 0.089 4.829 4.740 -0.000 0.000 0.292 55 N C -0.809 174.707 175.510 0.010 0.000 1.260 55 N CA -0.559 52.536 53.050 0.076 0.000 0.910 55 N CB 0.837 39.347 38.487 0.037 0.000 1.257 55 N HN 0.014 nan 8.380 nan 0.000 0.569 56 D N 0.137 120.499 120.400 -0.062 0.000 2.360 56 D HA 0.119 4.759 4.640 -0.000 0.000 0.242 56 D C 0.000 176.108 176.300 -0.321 0.000 1.184 56 D CA 0.364 54.259 54.000 -0.176 0.000 0.930 56 D CB 0.219 40.934 40.800 -0.140 0.000 1.161 56 D HN 0.378 nan 8.370 nan 0.000 0.447 57 N N 1.671 120.010 118.700 -0.601 0.000 2.735 57 N HA -0.264 4.476 4.740 -0.000 0.000 0.248 57 N C -0.284 174.752 175.510 -0.791 0.000 1.083 57 N CA 0.892 53.450 53.050 -0.821 0.000 0.703 57 N CB -1.625 36.651 38.487 -0.351 0.000 1.005 57 N HN 0.564 nan 8.380 nan 0.000 0.550 58 F N -2.365 117.362 119.950 -0.372 0.000 2.969 58 F HA -0.272 4.255 4.527 -0.000 0.000 0.273 58 F C 1.014 176.401 175.800 -0.688 0.000 0.986 58 F CA 0.853 58.253 58.000 -1.001 0.000 0.926 58 F CB -2.535 35.880 39.000 -0.976 0.000 0.887 58 F HN 0.264 nan 8.300 nan 0.000 0.816 59 T N -1.989 112.468 114.554 -0.163 0.000 2.864 59 T HA 0.900 5.250 4.350 -0.000 0.000 0.289 59 T C 0.380 175.158 174.700 0.130 0.000 1.082 59 T CA -0.351 61.765 62.100 0.026 0.000 1.009 59 T CB 2.061 70.917 68.868 -0.021 0.000 1.234 59 T HN 1.757 nan 8.240 nan 0.000 0.526 60 G N 0.462 109.311 108.800 0.082 0.000 2.660 60 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 60 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 60 G C -0.167 174.709 174.900 -0.039 0.000 1.345 60 G CA -0.449 44.670 45.100 0.032 0.000 0.877 60 G HN 1.156 nan 8.290 nan 0.000 0.549 61 T N 1.453 115.878 114.554 -0.215 0.000 2.940 61 T HA 0.411 4.761 4.350 -0.000 0.000 0.309 61 T C 0.603 174.816 174.700 -0.812 0.000 1.056 61 T CA 0.824 62.596 62.100 -0.546 0.000 1.137 61 T CB 0.854 69.254 68.868 -0.780 0.000 0.976 61 T HN 0.672 nan 8.240 nan 0.000 0.547 62 K N 2.895 122.804 120.400 -0.818 0.000 2.376 62 K HA 0.257 4.576 4.320 -0.000 0.000 0.257 62 K C -1.373 174.789 176.600 -0.730 0.000 0.939 62 K CA -0.684 55.123 56.287 -0.801 0.000 0.809 62 K CB 1.017 33.112 32.500 -0.675 0.000 1.121 62 K HN 0.589 nan 8.250 nan 0.000 0.425 63 W N 3.178 124.357 121.300 -0.201 0.000 2.475 63 W HA 0.275 4.935 4.660 -0.000 0.000 0.317 63 W C -0.514 175.815 176.519 -0.318 0.000 1.046 63 W CA -0.714 56.490 57.345 -0.234 0.000 1.215 63 W CB 2.033 31.439 29.460 -0.088 0.000 1.335 63 W HN 0.406 nan 8.180 nan 0.000 0.471 64 T N 3.744 118.135 114.554 -0.271 0.000 2.771 64 T HA 0.469 4.819 4.350 -0.000 0.000 0.281 64 T C -1.048 173.411 174.700 -0.401 0.000 0.982 64 T CA -0.221 61.755 62.100 -0.206 0.000 0.978 64 T CB 0.744 69.546 68.868 -0.110 0.000 0.930 64 T HN 0.060 nan 8.240 nan 0.000 0.447 65 Y N 0.965 121.342 120.300 0.129 0.000 2.409 65 Y HA 0.475 5.025 4.550 -0.000 0.000 0.343 65 Y C 1.353 177.323 175.900 0.116 0.000 0.973 65 Y CA -1.114 57.053 58.100 0.112 0.000 1.064 65 Y CB 1.889 40.416 38.460 0.112 0.000 1.207 65 Y HN 0.707 nan 8.280 nan 0.000 0.452 66 T N -2.682 112.006 114.554 0.223 0.000 3.170 66 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 66 T C -0.131 174.656 174.700 0.145 0.000 0.992 66 T CA 0.076 62.281 62.100 0.175 0.000 0.909 66 T CB -0.360 68.579 68.868 0.118 0.000 1.133 66 T HN 0.576 nan 8.240 nan 0.000 0.530 67 S N -0.379 115.413 115.700 0.155 0.000 2.611 67 S HA 0.521 4.991 4.470 -0.000 0.000 0.268 67 S C -1.928 172.732 174.600 0.101 0.000 1.156 67 S CA -0.996 57.264 58.200 0.100 0.000 0.817 67 S CB 0.854 64.106 63.200 0.087 0.000 1.122 67 S HN 0.013 nan 8.310 nan 0.000 0.466 68 D N 1.706 122.143 120.400 0.061 0.000 2.525 68 D HA 0.379 5.019 4.640 -0.000 0.000 0.235 68 D C -0.436 175.955 176.300 0.151 0.000 1.137 68 D CA 1.016 55.067 54.000 0.086 0.000 0.868 68 D CB 0.532 41.366 40.800 0.057 0.000 1.180 68 D HN 0.550 nan 8.370 nan 0.000 0.465 69 T N 3.746 118.404 114.554 0.173 0.000 2.965 69 T HA 0.250 4.600 4.350 -0.000 0.000 0.306 69 T C -1.826 172.880 174.700 0.010 0.000 0.991 69 T CA -1.082 61.074 62.100 0.093 0.000 1.001 69 T CB 2.377 71.247 68.868 0.002 0.000 0.984 69 T HN 0.190 nan 8.240 nan 0.000 0.446 70 P HA 0.011 nan 4.420 nan 0.000 0.229 70 P C -0.024 177.215 177.300 -0.102 0.000 1.160 70 P CA 0.501 63.359 63.100 -0.404 0.000 0.777 70 P CB 0.721 32.233 31.700 -0.312 0.000 0.814 71 W N 0.634 121.809 121.300 -0.208 0.000 3.544 71 W HA 0.254 4.914 4.660 -0.000 0.000 0.326 71 W C -0.008 176.453 176.519 -0.096 0.000 1.137 71 W CA -0.729 56.519 57.345 -0.162 0.000 1.252 71 W CB 1.804 31.182 29.460 -0.136 0.000 1.302 71 W HN -0.383 nan 8.180 nan 0.000 0.467 72 V N 3.377 122.825 119.914 -0.777 0.000 3.573 72 V HA 0.467 4.587 4.120 -0.000 0.000 0.270 72 V C 0.739 176.255 176.094 -0.963 0.000 1.221 72 V CA 1.202 63.093 62.300 -0.681 0.000 1.163 72 V CB -0.812 30.670 31.823 -0.569 0.000 0.847 72 V HN 1.175 nan 8.190 nan 0.000 0.468 73 G N 1.114 108.756 108.800 -1.931 0.000 2.721 73 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 73 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 73 G C -0.215 174.208 174.900 -0.795 0.000 1.236 73 G CA -0.039 44.387 45.100 -1.123 0.000 0.786 73 G HN 0.430 nan 8.290 nan 0.000 0.616 74 N N 0.526 119.178 118.700 -0.080 0.000 2.258 74 N HA -0.072 4.668 4.740 -0.000 0.000 0.187 74 N C 1.552 177.004 175.510 -0.095 0.000 1.012 74 N CA 1.723 54.806 53.050 0.054 0.000 0.870 74 N CB -0.004 38.605 38.487 0.204 0.000 0.977 74 N HN 0.582 nan 8.380 nan 0.000 0.434 75 D N -0.068 120.248 120.400 -0.140 0.000 2.103 75 D HA 0.033 4.673 4.640 -0.000 0.000 0.199 75 D C 1.582 177.712 176.300 -0.284 0.000 0.978 75 D CA 1.145 55.090 54.000 -0.092 0.000 0.829 75 D CB -0.229 40.584 40.800 0.022 0.000 0.981 75 D HN 0.330 nan 8.370 nan 0.000 0.464 76 A N -0.096 122.317 122.820 -0.679 0.000 2.267 76 A HA 0.053 4.373 4.320 -0.000 0.000 0.213 76 A C 0.921 178.049 177.584 -0.760 0.000 1.192 76 A CA -0.231 51.043 52.037 -1.271 0.000 0.851 76 A CB -0.278 17.641 19.000 -1.801 0.000 0.881 76 A HN 0.080 nan 8.150 nan 0.000 0.494 77 N N 1.808 120.179 118.700 -0.548 0.000 2.454 77 N HA 0.044 4.784 4.740 -0.000 0.000 0.260 77 N C -0.567 174.827 175.510 -0.194 0.000 1.218 77 N CA 0.543 53.362 53.050 -0.384 0.000 0.904 77 N CB -0.016 38.289 38.487 -0.303 0.000 1.065 77 N HN 0.231 nan 8.380 nan 0.000 0.462 78 D N 1.956 122.277 120.400 -0.132 0.000 2.689 78 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 78 D C -0.169 176.133 176.300 0.004 0.000 1.148 78 D CA 0.837 54.820 54.000 -0.028 0.000 0.656 78 D CB -0.420 40.383 40.800 0.006 0.000 1.050 78 D HN 0.731 nan 8.370 nan 0.000 0.426 79 K N -0.844 119.547 120.400 -0.015 0.000 2.517 79 K HA 0.174 4.494 4.320 -0.000 0.000 0.210 79 K C 0.908 177.609 176.600 0.169 0.000 1.166 79 K CA -0.372 55.961 56.287 0.077 0.000 1.030 79 K CB 0.798 33.344 32.500 0.078 0.000 0.974 79 K HN 0.137 nan 8.250 nan 0.000 0.585 80 M N 1.417 121.100 119.600 0.138 0.000 2.246 80 M HA -0.019 4.461 4.480 -0.000 0.000 0.350 80 M C -0.030 176.358 176.300 0.146 0.000 1.406 80 M CA 1.086 56.499 55.300 0.189 0.000 1.089 80 M CB 0.712 33.397 32.600 0.140 0.000 1.782 80 M HN -0.034 nan 8.290 nan 0.000 0.457 81 T N 1.629 116.275 114.554 0.154 0.000 2.966 81 T HA 0.190 4.540 4.350 -0.000 0.000 0.254 81 T C -0.443 174.279 174.700 0.037 0.000 0.961 81 T CA 0.353 62.500 62.100 0.077 0.000 0.915 81 T CB 0.299 69.207 68.868 0.067 0.000 1.186 81 T HN 0.823 nan 8.240 nan 0.000 0.505 82 S N 0.102 115.867 115.700 0.109 0.000 2.565 82 S HA 0.804 5.274 4.470 -0.000 0.000 0.269 82 S C -1.629 173.193 174.600 0.369 0.000 1.153 82 S CA -0.744 57.513 58.200 0.094 0.000 0.835 82 S CB 2.301 65.356 63.200 -0.241 0.000 1.122 82 S HN 0.167 nan 8.310 nan 0.000 0.462 83 V N 0.613 120.840 119.914 0.522 0.000 3.077 83 V HA 0.672 4.792 4.120 -0.000 0.000 0.299 83 V C -2.086 174.367 176.094 0.598 0.000 1.276 83 V CA -0.619 62.043 62.300 0.603 0.000 0.993 83 V CB 2.197 34.234 31.823 0.358 0.000 1.076 83 V HN 1.069 nan 8.190 nan 0.000 0.434 84 K N 5.834 126.524 120.400 0.483 0.000 2.345 84 K HA 0.689 5.009 4.320 -0.000 0.000 0.255 84 K C -1.341 175.373 176.600 0.191 0.000 0.934 84 K CA -0.566 55.810 56.287 0.149 0.000 0.801 84 K CB 2.237 34.742 32.500 0.009 0.000 1.137 84 K HN 0.599 nan 8.250 nan 0.000 0.424 85 I N 3.704 124.291 120.570 0.027 0.000 2.418 85 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 85 I C -1.064 174.936 176.117 -0.196 0.000 1.008 85 I CA -0.925 60.442 61.300 0.112 0.000 1.104 85 I CB 0.827 38.989 38.000 0.271 0.000 1.264 85 I HN 0.467 nan 8.210 nan 0.000 0.438 86 Y N 3.154 123.415 120.300 -0.065 0.000 2.509 86 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 86 Y C 1.210 176.838 175.900 -0.454 0.000 1.038 86 Y CA -0.701 57.274 58.100 -0.208 0.000 1.089 86 Y CB 1.897 40.295 38.460 -0.105 0.000 1.241 86 Y HN 0.424 nan 8.280 nan 0.000 0.468 87 S N -0.228 115.226 115.700 -0.410 0.000 2.593 87 S HA 0.020 4.490 4.470 -0.000 0.000 0.217 87 S C 0.567 175.047 174.600 -0.199 0.000 0.966 87 S CA 0.373 58.151 58.200 -0.704 0.000 0.914 87 S CB -0.324 62.561 63.200 -0.526 0.000 0.776 87 S HN 0.814 nan 8.310 nan 0.000 0.523 88 T N 0.000 114.522 114.554 -0.054 0.000 3.816 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 88 T CA 0.000 62.100 62.100 0.001 0.000 1.349 88 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658