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 1pew_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLNQPHSX VSESPGKTVT IScTRSNIAS NYVQWYQQXX XSAPITVIYE DATA SEQUENCE DNQRPSGVPD RFAGSRSSNS ASLTISGLKT EDEADYYcQS YDARNVVFGG DATA SEQUENCE GTRLTVLG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.614 175.510 0.174 0.000 1.280 1 N CA 0.000 53.088 53.050 0.064 0.000 0.885 1 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 2 F N -1.318 118.635 119.950 0.004 0.000 2.685 2 F HA 0.829 5.355 4.527 -0.000 0.000 0.315 2 F C -0.674 175.127 175.800 0.003 0.000 1.126 2 F CA -1.278 56.723 58.000 0.003 0.000 0.950 2 F CB 1.326 40.324 39.000 -0.003 0.000 1.360 2 F HN 0.574 nan 8.300 nan 0.000 0.469 3 M N 1.686 121.412 119.600 0.210 0.000 2.724 3 M HA 0.749 5.229 4.480 -0.000 0.000 0.310 3 M C -1.881 174.571 176.300 0.253 0.000 1.217 3 M CA -0.913 54.460 55.300 0.123 0.000 0.894 3 M CB 2.502 35.147 32.600 0.074 0.000 1.719 3 M HN 0.669 nan 8.290 nan 0.000 0.479 4 L N 1.810 123.135 121.223 0.169 0.000 2.325 4 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 4 L C -0.552 176.387 176.870 0.115 0.000 1.004 4 L CA -0.396 54.533 54.840 0.148 0.000 0.823 4 L CB 1.523 43.648 42.059 0.111 0.000 1.236 4 L HN 0.771 nan 8.230 nan 0.000 0.415 5 N N 3.540 122.304 118.700 0.105 0.000 2.392 5 N HA 0.405 5.145 4.740 -0.000 0.000 0.283 5 N C -1.467 174.109 175.510 0.110 0.000 1.003 5 N CA -0.430 52.683 53.050 0.104 0.000 0.892 5 N CB 1.776 40.318 38.487 0.092 0.000 1.193 5 N HN 0.672 nan 8.380 nan 0.000 0.487 6 Q N 2.106 121.979 119.800 0.122 0.000 2.433 6 Q HA 0.604 4.943 4.340 -0.000 0.000 0.279 6 Q C -2.577 173.489 176.000 0.110 0.000 1.105 6 Q CA -1.886 53.995 55.803 0.131 0.000 0.815 6 Q CB 1.799 30.638 28.738 0.168 0.000 1.403 6 Q HN 0.415 nan 8.270 nan 0.000 0.435 7 P HA -0.032 nan 4.420 nan 0.000 0.271 7 P C -0.232 177.064 177.300 -0.007 0.000 1.233 7 P CA 0.019 63.106 63.100 -0.021 0.000 0.789 7 P CB 0.615 32.277 31.700 -0.064 0.000 0.951 8 H N -1.784 117.305 119.070 0.032 0.000 2.547 8 H HA 0.253 4.809 4.556 -0.000 0.000 0.272 8 H C 0.334 175.677 175.328 0.024 0.000 0.971 8 H CA 0.085 56.146 56.048 0.022 0.000 1.245 8 H CB -0.045 29.728 29.762 0.019 0.000 1.440 8 H HN 0.238 nan 8.280 nan 0.000 0.540 12 S N 1.572 117.257 115.700 -0.025 0.000 2.588 12 S HA 1.013 5.483 4.470 -0.000 0.000 0.275 12 S C -1.167 173.415 174.600 -0.031 0.000 1.130 12 S CA -0.633 57.556 58.200 -0.017 0.000 0.855 12 S CB 3.088 66.283 63.200 -0.008 0.000 1.116 12 S HN 1.047 nan 8.310 nan 0.000 0.472 13 E N -0.214 119.969 120.200 -0.028 0.000 2.409 13 E HA 0.560 4.910 4.350 -0.000 0.000 0.280 13 E C -1.470 175.113 176.600 -0.029 0.000 1.079 13 E CA -0.368 56.010 56.400 -0.037 0.000 0.840 13 E CB 2.010 31.675 29.700 -0.058 0.000 1.309 13 E HN 0.688 nan 8.360 nan 0.000 0.447 14 S N 2.075 117.757 115.700 -0.030 0.000 2.632 14 S HA 0.554 5.024 4.470 -0.000 0.000 0.271 14 S C -2.411 172.171 174.600 -0.030 0.000 1.260 14 S CA -1.058 57.127 58.200 -0.024 0.000 1.010 14 S CB 0.828 64.015 63.200 -0.022 0.000 0.965 14 S HN 0.322 nan 8.310 nan 0.000 0.534 15 P HA 0.187 nan 4.420 nan 0.000 0.266 15 P C 0.915 178.195 177.300 -0.032 0.000 1.195 15 P CA 0.871 63.956 63.100 -0.025 0.000 0.768 15 P CB 0.193 31.885 31.700 -0.014 0.000 0.838 16 G N 1.170 109.946 108.800 -0.041 0.000 2.225 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 16 G C 0.257 175.123 174.900 -0.057 0.000 0.988 16 G CA 0.018 45.092 45.100 -0.044 0.000 0.625 16 G HN 0.542 nan 8.290 nan 0.000 0.527 17 K N 0.265 120.628 120.400 -0.062 0.000 2.148 17 K HA 0.614 4.934 4.320 -0.000 0.000 0.239 17 K C -0.217 176.325 176.600 -0.096 0.000 1.018 17 K CA -0.179 56.066 56.287 -0.069 0.000 0.923 17 K CB 0.831 33.295 32.500 -0.059 0.000 1.117 17 K HN 0.079 nan 8.250 nan 0.000 0.477 18 T N 0.793 115.287 114.554 -0.099 0.000 2.824 18 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 18 T C -1.081 173.540 174.700 -0.131 0.000 0.995 18 T CA -0.631 61.392 62.100 -0.128 0.000 1.009 18 T CB 1.442 70.240 68.868 -0.116 0.000 0.955 18 T HN 0.228 nan 8.240 nan 0.000 0.452 19 V N 2.982 122.793 119.914 -0.171 0.000 2.823 19 V HA 0.768 4.887 4.120 -0.000 0.000 0.312 19 V C -0.810 175.162 176.094 -0.204 0.000 1.072 19 V CA -0.322 61.878 62.300 -0.166 0.000 0.937 19 V CB 2.535 34.260 31.823 -0.163 0.000 1.013 19 V HN 0.981 nan 8.190 nan 0.000 0.430 20 T N 6.998 121.450 114.554 -0.170 0.000 2.848 20 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 20 T C -0.662 173.940 174.700 -0.162 0.000 0.995 20 T CA -0.125 61.864 62.100 -0.185 0.000 0.970 20 T CB 1.201 69.990 68.868 -0.132 0.000 0.976 20 T HN 0.505 nan 8.240 nan 0.000 0.441 21 I N 3.188 123.628 120.570 -0.217 0.000 2.389 21 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 21 I C 0.511 176.623 176.117 -0.007 0.000 0.999 21 I CA -0.634 60.597 61.300 -0.115 0.000 1.129 21 I CB 1.686 39.592 38.000 -0.156 0.000 1.288 21 I HN 0.666 nan 8.210 nan 0.000 0.444 22 S N 4.791 120.558 115.700 0.111 0.000 2.651 22 S HA 0.594 5.064 4.470 -0.000 0.000 0.291 22 S C -0.631 174.150 174.600 0.301 0.000 1.141 22 S CA -0.704 57.614 58.200 0.198 0.000 1.027 22 S CB 1.996 65.257 63.200 0.101 0.000 1.043 22 S HN 0.739 nan 8.310 nan 0.000 0.530 23 c N 2.913 121.691 118.600 0.296 0.000 2.478 23 c HA 0.656 5.226 4.570 -0.000 0.000 0.334 23 c C -0.180 173.976 174.090 0.110 0.000 1.106 23 c CA -0.156 56.284 56.329 0.185 0.000 1.363 23 c CB -0.349 42.211 42.510 0.084 0.000 1.941 23 c HN 0.960 nan 8.230 nan 0.000 0.436 24 T N 5.415 120.022 114.554 0.088 0.000 2.806 24 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 24 T C -0.035 174.698 174.700 0.056 0.000 0.966 24 T CA -0.068 62.069 62.100 0.061 0.000 1.060 24 T CB 0.622 69.525 68.868 0.058 0.000 0.927 24 T HN 0.783 nan 8.240 nan 0.000 0.485 25 R N 2.086 122.596 120.500 0.017 0.000 2.308 25 R HA 0.262 4.602 4.340 -0.000 0.000 0.305 25 R C 1.245 177.556 176.300 0.017 0.000 1.053 25 R CA -0.318 55.781 56.100 -0.002 0.000 0.957 25 R CB 0.475 30.666 30.300 -0.181 0.000 1.022 25 R HN 0.717 nan 8.270 nan 0.000 0.461 26 S N 2.054 117.808 115.700 0.090 0.000 2.701 26 S HA 0.010 4.480 4.470 -0.000 0.000 0.220 26 S C -0.218 174.417 174.600 0.058 0.000 0.954 26 S CA -0.366 57.884 58.200 0.083 0.000 0.936 26 S CB -0.417 62.852 63.200 0.115 0.000 0.777 26 S HN 0.640 nan 8.310 nan 0.000 0.518 27 N N 1.359 119.969 118.700 -0.151 0.000 2.458 27 N HA 0.359 5.099 4.740 -0.000 0.000 0.270 27 N C 0.631 176.030 175.510 -0.186 0.000 1.102 27 N CA -0.382 52.587 53.050 -0.135 0.000 0.967 27 N CB 0.907 39.341 38.487 -0.090 0.000 1.078 27 N HN 0.087 nan 8.380 nan 0.000 0.471 28 I N 2.651 123.124 120.570 -0.161 0.000 2.335 28 I HA -0.265 3.904 4.170 -0.000 0.000 0.251 28 I C 1.873 177.923 176.117 -0.112 0.000 1.129 28 I CA 1.351 62.557 61.300 -0.157 0.000 1.402 28 I CB -0.144 37.804 38.000 -0.086 0.000 1.069 28 I HN 0.736 nan 8.210 nan 0.000 0.424 29 A N -1.103 121.665 122.820 -0.087 0.000 2.121 29 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 29 A C 2.351 179.872 177.584 -0.105 0.000 1.154 29 A CA 1.593 53.587 52.037 -0.071 0.000 0.679 29 A CB -0.735 18.233 19.000 -0.052 0.000 0.795 29 A HN 0.469 nan 8.150 nan 0.000 0.458 30 S N 0.401 116.030 115.700 -0.120 0.000 2.453 30 S HA 0.009 4.478 4.470 -0.000 0.000 0.231 30 S C 0.556 175.078 174.600 -0.130 0.000 1.005 30 S CA 0.373 58.502 58.200 -0.118 0.000 0.949 30 S CB -0.118 63.020 63.200 -0.104 0.000 0.774 30 S HN 0.685 nan 8.310 nan 0.000 0.510 31 N N 0.081 118.712 118.700 -0.114 0.000 2.235 31 N HA 0.293 5.033 4.740 -0.000 0.000 0.293 31 N C -1.639 173.879 175.510 0.014 0.000 1.083 31 N CA -0.499 52.526 53.050 -0.041 0.000 0.801 31 N CB 0.992 39.550 38.487 0.118 0.000 1.559 31 N HN 0.010 nan 8.380 nan 0.000 0.472 32 Y N 0.424 120.818 120.300 0.156 0.000 2.597 32 Y HA 0.085 4.635 4.550 -0.000 0.000 0.336 32 Y C 0.762 176.719 175.900 0.094 0.000 1.216 32 Y CA -0.026 58.156 58.100 0.138 0.000 1.463 32 Y CB 0.503 39.078 38.460 0.191 0.000 1.303 32 Y HN 0.100 nan 8.280 nan 0.000 0.576 33 V N 4.176 124.227 119.914 0.228 0.000 2.459 33 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 33 V C -0.490 175.590 176.094 -0.023 0.000 1.029 33 V CA -0.950 61.359 62.300 0.015 0.000 0.874 33 V CB 1.566 33.370 31.823 -0.032 0.000 0.985 33 V HN 0.589 nan 8.190 nan 0.000 0.438 34 Q N 2.310 121.992 119.800 -0.197 0.000 2.301 34 Q HA 0.615 4.954 4.340 -0.000 0.000 0.267 34 Q C -1.484 174.211 176.000 -0.508 0.000 1.035 34 Q CA -0.229 55.423 55.803 -0.251 0.000 0.856 34 Q CB 2.274 30.830 28.738 -0.303 0.000 1.337 34 Q HN 0.694 nan 8.270 nan 0.000 0.450 35 W N 1.394 122.496 121.300 -0.330 0.000 2.702 35 W HA 0.570 5.230 4.660 -0.000 0.000 0.331 35 W C -1.089 175.216 176.519 -0.357 0.000 1.049 35 W CA -0.402 56.833 57.345 -0.184 0.000 1.230 35 W CB 1.127 30.604 29.460 0.028 0.000 1.408 35 W HN 0.498 nan 8.180 nan 0.000 0.492 36 Y N 1.185 121.778 120.300 0.488 0.000 2.468 36 Y HA 0.416 4.966 4.550 -0.000 0.000 0.342 36 Y C 0.058 176.162 175.900 0.340 0.000 1.021 36 Y CA -1.391 56.920 58.100 0.351 0.000 1.079 36 Y CB 1.875 40.501 38.460 0.276 0.000 1.226 36 Y HN 0.293 nan 8.280 nan 0.000 0.460 37 Q N 2.838 122.815 119.800 0.295 0.000 2.312 37 Q HA 0.426 4.766 4.340 -0.000 0.000 0.263 37 Q C -1.333 174.669 176.000 0.003 0.000 0.995 37 Q CA -0.647 55.123 55.803 -0.055 0.000 0.853 37 Q CB 2.095 30.762 28.738 -0.118 0.000 1.300 37 Q HN 0.881 nan 8.270 nan 0.000 0.448 43 A N 1.060 123.851 122.820 -0.049 0.000 2.386 43 A HA 0.694 5.014 4.320 -0.000 0.000 0.246 43 A C -2.538 175.009 177.584 -0.062 0.000 1.089 43 A CA -1.023 50.967 52.037 -0.078 0.000 0.790 43 A CB -1.267 17.683 19.000 -0.083 0.000 1.042 43 A HN 0.669 nan 8.150 nan 0.000 0.497 44 P HA 0.302 nan 4.420 nan 0.000 0.268 44 P C -0.617 176.709 177.300 0.042 0.000 1.205 44 P CA 0.288 63.373 63.100 -0.025 0.000 0.771 44 P CB 0.287 31.907 31.700 -0.132 0.000 0.858 45 I N -1.881 118.772 120.570 0.138 0.000 2.493 45 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 45 I C -0.287 176.021 176.117 0.317 0.000 0.998 45 I CA -0.654 60.749 61.300 0.172 0.000 1.137 45 I CB 1.872 39.919 38.000 0.078 0.000 1.310 45 I HN 0.028 nan 8.210 nan 0.000 0.445 46 T N 4.929 119.678 114.554 0.326 0.000 2.853 46 T HA 0.193 4.542 4.350 -0.000 0.000 0.298 46 T C 1.219 175.986 174.700 0.112 0.000 0.978 46 T CA -0.145 62.101 62.100 0.242 0.000 1.152 46 T CB 1.166 70.157 68.868 0.204 0.000 0.914 46 T HN 0.654 nan 8.240 nan 0.000 0.539 47 V N 1.295 121.253 119.914 0.073 0.000 3.455 47 V HA 0.481 4.600 4.120 -0.000 0.000 0.250 47 V C 0.361 176.486 176.094 0.052 0.000 1.230 47 V CA 0.235 62.534 62.300 -0.003 0.000 1.105 47 V CB 0.169 31.909 31.823 -0.138 0.000 0.850 47 V HN 0.610 nan 8.190 nan 0.000 0.461 48 I N 1.588 122.228 120.570 0.118 0.000 2.686 48 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 48 I C -1.019 175.177 176.117 0.132 0.000 1.114 48 I CA -0.685 60.683 61.300 0.114 0.000 1.038 48 I CB 2.145 40.273 38.000 0.215 0.000 1.238 48 I HN 0.479 nan 8.210 nan 0.000 0.420 49 Y N 1.412 121.710 120.300 -0.003 0.000 2.609 49 Y HA 0.578 5.127 4.550 -0.000 0.000 0.342 49 Y C 0.140 175.992 175.900 -0.079 0.000 1.058 49 Y CA -1.413 56.660 58.100 -0.044 0.000 1.055 49 Y CB 0.910 39.341 38.460 -0.048 0.000 1.292 49 Y HN 0.681 nan 8.280 nan 0.000 0.476 50 E N 2.374 122.551 120.200 -0.038 0.000 2.269 50 E HA -0.303 4.046 4.350 -0.000 0.000 0.223 50 E C -0.493 176.045 176.600 -0.103 0.000 1.244 50 E CA 1.063 57.223 56.400 -0.400 0.000 0.713 50 E CB -1.189 28.093 29.700 -0.697 0.000 1.178 50 E HN 0.837 nan 8.360 nan 0.000 0.370 51 D N -1.943 118.508 120.400 0.086 0.000 2.884 51 D HA -0.251 4.389 4.640 -0.000 0.000 0.186 51 D C 0.680 177.036 176.300 0.093 0.000 1.520 51 D CA 2.274 56.361 54.000 0.145 0.000 1.997 51 D CB -1.276 39.629 40.800 0.175 0.000 1.362 51 D HN 0.604 nan 8.370 nan 0.000 0.474 52 N N -0.609 118.071 118.700 -0.033 0.000 2.073 52 N HA 0.003 4.743 4.740 -0.000 0.000 0.227 52 N C -0.707 174.701 175.510 -0.170 0.000 1.367 52 N CA -0.086 52.928 53.050 -0.059 0.000 0.775 52 N CB 0.179 38.649 38.487 -0.028 0.000 1.234 52 N HN 0.024 nan 8.380 nan 0.000 0.512 53 Q N 1.058 120.632 119.800 -0.377 0.000 2.267 53 Q HA 0.327 4.667 4.340 -0.000 0.000 0.255 53 Q C -0.267 175.439 176.000 -0.490 0.000 0.923 53 Q CA 0.052 55.503 55.803 -0.587 0.000 0.925 53 Q CB 1.861 29.869 28.738 -1.216 0.000 1.195 53 Q HN 0.252 nan 8.270 nan 0.000 0.417 54 R N 3.011 123.387 120.500 -0.206 0.000 2.254 54 R HA 0.375 4.715 4.340 -0.000 0.000 0.318 54 R C -2.049 174.312 176.300 0.102 0.000 1.031 54 R CA -1.621 54.459 56.100 -0.033 0.000 0.905 54 R CB 0.457 30.760 30.300 0.005 0.000 1.050 54 R HN 0.356 nan 8.270 nan 0.000 0.456 55 P HA -0.006 nan 4.420 nan 0.000 0.270 55 P C -0.520 176.845 177.300 0.108 0.000 1.223 55 P CA -0.125 63.114 63.100 0.232 0.000 0.785 55 P CB 0.543 32.341 31.700 0.163 0.000 0.923 56 S N 0.705 116.456 115.700 0.086 0.000 2.593 56 S HA 0.263 4.733 4.470 -0.000 0.000 0.300 56 S C 1.557 176.179 174.600 0.036 0.000 1.267 56 S CA 1.298 59.529 58.200 0.052 0.000 1.065 56 S CB -0.773 62.451 63.200 0.040 0.000 0.807 56 S HN 0.912 nan 8.310 nan 0.000 0.499 57 G N 1.949 110.767 108.800 0.030 0.000 2.241 57 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 57 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 57 G C 0.148 175.056 174.900 0.013 0.000 0.998 57 G CA -0.025 45.088 45.100 0.022 0.000 0.621 57 G HN 0.762 nan 8.290 nan 0.000 0.519 58 V N 3.527 123.443 119.914 0.002 0.000 2.470 58 V HA 0.392 4.512 4.120 -0.000 0.000 0.276 58 V C -1.257 174.862 176.094 0.041 0.000 1.040 58 V CA -1.081 61.193 62.300 -0.043 0.000 1.008 58 V CB 1.037 32.806 31.823 -0.089 0.000 0.990 58 V HN 0.201 nan 8.190 nan 0.000 0.477 59 P HA 0.065 nan 4.420 nan 0.000 0.266 59 P C 0.381 177.821 177.300 0.234 0.000 1.195 59 P CA -0.061 63.162 63.100 0.205 0.000 0.768 59 P CB 0.527 32.414 31.700 0.312 0.000 0.838 60 D N 2.110 122.585 120.400 0.126 0.000 2.263 60 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 60 D C 1.746 178.085 176.300 0.064 0.000 0.971 60 D CA 0.911 54.960 54.000 0.081 0.000 0.867 60 D CB -0.189 40.634 40.800 0.037 0.000 0.929 60 D HN 0.549 nan 8.370 nan 0.000 0.492 61 R N 0.134 120.668 120.500 0.056 0.000 2.293 61 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 61 R C 0.102 176.273 176.300 -0.214 0.000 1.091 61 R CA 0.422 56.468 56.100 -0.091 0.000 1.004 61 R CB -0.469 29.736 30.300 -0.157 0.000 0.865 61 R HN -0.016 nan 8.270 nan 0.000 0.469 62 F N 1.447 121.352 119.950 -0.075 0.000 2.411 62 F HA 0.499 5.026 4.527 -0.000 0.000 0.355 62 F C 0.292 176.019 175.800 -0.123 0.000 1.117 62 F CA -0.663 57.269 58.000 -0.114 0.000 1.139 62 F CB 1.706 40.664 39.000 -0.071 0.000 1.120 62 F HN 0.066 nan 8.300 nan 0.000 0.493 63 A N 2.616 125.407 122.820 -0.048 0.000 2.374 63 A HA 0.766 5.086 4.320 -0.000 0.000 0.305 63 A C -0.230 177.268 177.584 -0.142 0.000 1.053 63 A CA -0.588 51.403 52.037 -0.077 0.000 0.726 63 A CB 0.907 19.853 19.000 -0.090 0.000 1.229 63 A HN 0.851 nan 8.150 nan 0.000 0.431 64 G N 0.869 109.615 108.800 -0.089 0.000 2.367 64 G HA2 0.613 4.573 3.960 -0.000 0.000 0.314 64 G HA3 0.613 4.573 3.960 -0.000 0.000 0.314 64 G C 0.066 174.964 174.900 -0.003 0.000 1.130 64 G CA 0.362 45.427 45.100 -0.058 0.000 0.864 64 G HN 1.641 nan 8.290 nan 0.000 0.486 65 S N 0.892 116.614 115.700 0.037 0.000 2.880 65 S HA 0.639 5.109 4.470 -0.000 0.000 0.308 65 S C 0.406 175.065 174.600 0.098 0.000 1.195 65 S CA -0.934 57.293 58.200 0.045 0.000 0.866 65 S CB 2.060 65.261 63.200 0.001 0.000 1.254 65 S HN 0.542 nan 8.310 nan 0.000 0.571 66 R N -0.265 120.236 120.500 0.002 0.000 2.650 66 R HA 0.204 4.544 4.340 -0.000 0.000 0.212 66 R C 2.163 178.457 176.300 -0.009 0.000 0.904 66 R CA 0.779 56.873 56.100 -0.009 0.000 1.021 66 R CB -0.200 30.093 30.300 -0.012 0.000 1.519 66 R HN 0.722 nan 8.270 nan 0.000 0.639 67 S N 0.948 116.645 115.700 -0.004 0.000 2.402 67 S HA -0.118 4.351 4.470 -0.000 0.000 0.229 67 S C 1.773 176.371 174.600 -0.002 0.000 1.021 67 S CA 1.446 59.644 58.200 -0.004 0.000 0.974 67 S CB -0.114 63.084 63.200 -0.003 0.000 0.800 67 S HN 0.255 nan 8.310 nan 0.000 0.484 68 S N 0.509 116.210 115.700 0.002 0.000 2.554 68 S HA 0.275 4.745 4.470 -0.000 0.000 0.226 68 S C 0.477 175.079 174.600 0.004 0.000 0.980 68 S CA 0.048 58.252 58.200 0.005 0.000 0.939 68 S CB -0.696 62.511 63.200 0.012 0.000 0.832 68 S HN 0.472 nan 8.310 nan 0.000 0.486 69 N N 1.712 120.409 118.700 -0.005 0.000 2.725 69 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 69 N C -0.442 175.062 175.510 -0.011 0.000 1.031 69 N CA 0.899 53.937 53.050 -0.020 0.000 0.720 69 N CB -1.490 36.978 38.487 -0.031 0.000 0.930 69 N HN 0.867 nan 8.380 nan 0.000 0.543 70 S N -1.866 113.842 115.700 0.014 0.000 2.632 70 S HA 0.924 5.393 4.470 -0.000 0.000 0.289 70 S C -0.499 174.149 174.600 0.079 0.000 1.115 70 S CA -0.330 57.898 58.200 0.047 0.000 0.889 70 S CB 2.355 65.592 63.200 0.062 0.000 1.116 70 S HN 0.641 nan 8.310 nan 0.000 0.486 71 A N 0.868 123.775 122.820 0.146 0.000 2.380 71 A HA 0.901 5.221 4.320 -0.000 0.000 0.315 71 A C -0.402 177.422 177.584 0.400 0.000 1.101 71 A CA -0.762 51.428 52.037 0.255 0.000 0.771 71 A CB 1.633 20.791 19.000 0.264 0.000 1.287 71 A HN 0.886 nan 8.150 nan 0.000 0.436 72 S N -0.013 115.881 115.700 0.323 0.000 2.541 72 S HA 0.598 5.068 4.470 -0.000 0.000 0.280 72 S C -1.336 173.085 174.600 -0.299 0.000 1.112 72 S CA -0.426 57.831 58.200 0.095 0.000 0.925 72 S CB 1.520 64.713 63.200 -0.012 0.000 1.067 72 S HN 0.860 nan 8.310 nan 0.000 0.479 73 L N 2.973 123.662 121.223 -0.891 0.000 2.287 73 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 73 L C -0.643 175.871 176.870 -0.594 0.000 1.022 73 L CA 0.350 54.554 54.840 -1.060 0.000 0.814 73 L CB 1.083 42.094 42.059 -1.746 0.000 1.217 73 L HN 0.632 nan 8.230 nan 0.000 0.420 74 T N 6.679 120.982 114.554 -0.418 0.000 2.770 74 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 74 T C -0.126 174.351 174.700 -0.373 0.000 0.988 74 T CA -0.074 61.829 62.100 -0.329 0.000 0.957 74 T CB 0.689 69.423 68.868 -0.224 0.000 0.930 74 T HN 0.415 nan 8.240 nan 0.000 0.443 75 I N 2.923 123.235 120.570 -0.430 0.000 2.354 75 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 75 I C 0.372 176.260 176.117 -0.381 0.000 1.007 75 I CA -0.479 60.481 61.300 -0.566 0.000 1.167 75 I CB 1.302 38.856 38.000 -0.743 0.000 1.320 75 I HN 0.521 nan 8.210 nan 0.000 0.458 76 S N 3.569 119.077 115.700 -0.319 0.000 2.654 76 S HA 0.535 5.005 4.470 -0.000 0.000 0.283 76 S C 0.915 175.402 174.600 -0.188 0.000 1.180 76 S CA -0.098 57.977 58.200 -0.208 0.000 1.021 76 S CB 1.571 64.679 63.200 -0.153 0.000 1.018 76 S HN 1.036 nan 8.310 nan 0.000 0.532 77 G N 0.917 109.638 108.800 -0.131 0.000 2.356 77 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.296 77 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.296 77 G C -0.051 174.785 174.900 -0.107 0.000 1.022 77 G CA -0.340 44.700 45.100 -0.100 0.000 0.961 77 G HN 0.537 nan 8.290 nan 0.000 0.510 78 L N -0.429 120.718 121.223 -0.127 0.000 2.693 78 L HA 0.102 4.442 4.340 -0.000 0.000 0.292 78 L C 0.984 177.817 176.870 -0.062 0.000 1.243 78 L CA 1.220 55.988 54.840 -0.120 0.000 0.903 78 L CB 0.174 42.172 42.059 -0.103 0.000 1.160 78 L HN 0.428 nan 8.230 nan 0.000 0.496 79 K N 1.425 121.804 120.400 -0.035 0.000 2.340 79 K HA 0.344 4.663 4.320 -0.000 0.000 0.244 79 K C 1.111 177.727 176.600 0.028 0.000 0.973 79 K CA 0.023 56.313 56.287 0.005 0.000 0.828 79 K CB 1.682 34.199 32.500 0.028 0.000 1.226 79 K HN 0.704 nan 8.250 nan 0.000 0.437 80 T N -1.508 113.064 114.554 0.030 0.000 2.737 80 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 80 T C 1.164 175.900 174.700 0.061 0.000 1.040 80 T CA 1.649 63.772 62.100 0.037 0.000 1.142 80 T CB -0.328 68.558 68.868 0.030 0.000 0.861 80 T HN 0.688 nan 8.240 nan 0.000 0.456 81 E N 1.587 121.830 120.200 0.072 0.000 2.267 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 81 E C 1.553 178.240 176.600 0.144 0.000 0.998 81 E CA 1.129 57.586 56.400 0.094 0.000 0.830 81 E CB -0.279 29.479 29.700 0.097 0.000 0.751 81 E HN 0.564 nan 8.360 nan 0.000 0.491 82 D N 1.209 121.710 120.400 0.168 0.000 2.363 82 D HA -0.034 4.606 4.640 -0.000 0.000 0.220 82 D C 0.110 176.585 176.300 0.291 0.000 0.994 82 D CA 0.388 54.555 54.000 0.280 0.000 0.890 82 D CB -0.058 40.855 40.800 0.187 0.000 0.906 82 D HN 0.236 nan 8.370 nan 0.000 0.530 83 E N 0.680 120.984 120.200 0.174 0.000 2.415 83 E HA 0.312 4.662 4.350 -0.000 0.000 0.260 83 E C -0.177 176.494 176.600 0.118 0.000 1.016 83 E CA 0.213 56.701 56.400 0.146 0.000 0.924 83 E CB 0.744 30.496 29.700 0.087 0.000 0.961 83 E HN 0.115 nan 8.360 nan 0.000 0.459 84 A N 4.097 126.981 122.820 0.107 0.000 2.489 84 A HA 0.238 4.558 4.320 -0.000 0.000 0.293 84 A C -1.622 175.897 177.584 -0.109 0.000 1.004 84 A CA -0.958 51.037 52.037 -0.070 0.000 0.626 84 A CB 0.975 19.813 19.000 -0.271 0.000 1.345 84 A HN 0.474 nan 8.150 nan 0.000 0.447 85 D N 0.260 120.559 120.400 -0.169 0.000 2.255 85 D HA 0.589 5.229 4.640 -0.000 0.000 0.249 85 D C -1.287 174.823 176.300 -0.316 0.000 1.078 85 D CA 0.995 54.913 54.000 -0.137 0.000 0.896 85 D CB 0.617 41.384 40.800 -0.055 0.000 1.194 85 D HN 0.343 nan 8.370 nan 0.000 0.429 86 Y N 1.075 121.384 120.300 0.015 0.000 2.350 86 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 86 Y C -0.603 175.359 175.900 0.104 0.000 0.961 86 Y CA -0.891 57.327 58.100 0.197 0.000 1.100 86 Y CB 1.183 39.797 38.460 0.256 0.000 1.179 86 Y HN 0.249 nan 8.280 nan 0.000 0.454 87 Y N 2.131 122.740 120.300 0.514 0.000 2.352 87 Y HA 0.507 5.057 4.550 -0.000 0.000 0.339 87 Y C 0.357 176.409 175.900 0.253 0.000 0.992 87 Y CA -1.240 57.096 58.100 0.394 0.000 1.100 87 Y CB 1.235 39.924 38.460 0.382 0.000 1.192 87 Y HN 0.765 nan 8.280 nan 0.000 0.458 88 c N 2.572 121.140 118.600 -0.052 0.000 2.382 88 c HA 0.790 5.360 4.570 -0.000 0.000 0.363 88 c C -0.504 173.455 174.090 -0.219 0.000 1.213 88 c CA -0.494 55.407 56.329 -0.713 0.000 2.363 88 c CB 1.314 43.016 42.510 -1.348 0.000 2.397 88 c HN 0.853 nan 8.230 nan 0.000 0.573 89 Q N 1.488 121.069 119.800 -0.364 0.000 2.320 89 Q HA 0.577 4.917 4.340 -0.000 0.000 0.272 89 Q C -1.207 174.548 176.000 -0.408 0.000 1.023 89 Q CA 0.158 55.723 55.803 -0.396 0.000 0.855 89 Q CB 2.410 30.923 28.738 -0.375 0.000 1.367 89 Q HN 1.048 nan 8.270 nan 0.000 0.406 90 S N 1.831 117.287 115.700 -0.407 0.000 2.998 90 S HA 0.829 5.299 4.470 -0.000 0.000 0.321 90 S C -1.838 172.477 174.600 -0.475 0.000 1.171 90 S CA -0.247 57.757 58.200 -0.326 0.000 0.882 90 S CB 0.944 64.181 63.200 0.061 0.000 1.301 90 S HN 0.482 nan 8.310 nan 0.000 0.629 91 Y N 0.657 121.076 120.300 0.198 0.000 2.512 91 Y HA 0.465 5.015 4.550 -0.000 0.000 0.348 91 Y C -0.780 175.280 175.900 0.267 0.000 0.990 91 Y CA -0.821 57.349 58.100 0.117 0.000 1.033 91 Y CB 1.580 40.082 38.460 0.070 0.000 1.259 91 Y HN 0.649 nan 8.280 nan 0.000 0.461 92 D N 2.045 122.602 120.400 0.261 0.000 2.683 92 D HA 0.523 5.163 4.640 -0.000 0.000 0.309 92 D C -0.286 176.101 176.300 0.146 0.000 1.238 92 D CA 0.204 54.360 54.000 0.260 0.000 0.936 92 D CB -0.097 40.741 40.800 0.063 0.000 1.001 92 D HN 0.818 nan 8.370 nan 0.000 0.505 93 A N 2.890 125.796 122.820 0.143 0.000 2.416 93 A HA -0.224 4.096 4.320 -0.000 0.000 0.293 93 A C 1.196 178.808 177.584 0.046 0.000 1.452 93 A CA 1.297 53.374 52.037 0.066 0.000 0.738 93 A CB -1.085 17.945 19.000 0.050 0.000 1.123 93 A HN 0.587 nan 8.150 nan 0.000 0.389 94 R N -1.943 118.588 120.500 0.052 0.000 1.168 94 R HA -0.155 4.185 4.340 -0.000 0.000 0.006 94 R C 0.104 176.461 176.300 0.095 0.000 0.962 94 R CA 1.455 57.581 56.100 0.043 0.000 1.989 94 R CB -1.637 28.677 30.300 0.024 0.000 0.110 94 R HN 1.467 nan 8.270 nan 0.000 0.733 95 N N 3.891 122.626 118.700 0.058 0.000 2.411 95 N HA 0.241 4.981 4.740 -0.000 0.000 0.261 95 N C 0.426 175.946 175.510 0.016 0.000 1.248 95 N CA 0.137 53.205 53.050 0.029 0.000 0.885 95 N CB 0.553 39.028 38.487 -0.021 0.000 1.062 95 N HN 0.334 nan 8.380 nan 0.000 0.471 96 V N 0.336 120.245 119.914 -0.008 0.000 2.637 96 V HA 0.420 4.540 4.120 -0.000 0.000 0.296 96 V C 0.018 175.940 176.094 -0.288 0.000 1.046 96 V CA -0.810 61.378 62.300 -0.186 0.000 1.066 96 V CB 0.645 32.342 31.823 -0.210 0.000 0.968 96 V HN 0.462 nan 8.190 nan 0.000 0.483 97 V N 5.577 125.214 119.914 -0.462 0.000 2.459 97 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 97 V C -0.469 175.362 176.094 -0.438 0.000 1.029 97 V CA -0.237 61.820 62.300 -0.405 0.000 0.874 97 V CB 1.278 32.729 31.823 -0.619 0.000 0.985 97 V HN 0.801 nan 8.190 nan 0.000 0.438 98 F N 1.806 121.699 119.950 -0.095 0.000 2.520 98 F HA 0.737 5.264 4.527 -0.000 0.000 0.322 98 F C 0.965 176.790 175.800 0.042 0.000 1.103 98 F CA -0.409 57.579 58.000 -0.020 0.000 0.926 98 F CB 1.918 40.896 39.000 -0.037 0.000 1.154 98 F HN 0.626 nan 8.300 nan 0.000 0.453 99 G N 0.624 109.603 108.800 0.298 0.000 2.651 99 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 99 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 99 G C 0.995 176.095 174.900 0.332 0.000 1.216 99 G CA -0.182 45.062 45.100 0.240 0.000 0.913 99 G HN 0.935 nan 8.290 nan 0.000 0.535 100 G N -1.255 107.677 108.800 0.221 0.000 2.744 100 G HA2 0.465 4.424 3.960 -0.000 0.000 0.211 100 G HA3 0.465 4.424 3.960 -0.000 0.000 0.211 100 G C 1.018 175.998 174.900 0.134 0.000 1.143 100 G CA 0.927 46.150 45.100 0.205 0.000 0.788 100 G HN 1.977 nan 8.290 nan 0.000 0.534 101 G N -1.534 107.226 108.800 -0.066 0.000 2.722 101 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 101 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 101 G C -0.501 174.280 174.900 -0.199 0.000 1.282 101 G CA -0.305 44.418 45.100 -0.629 0.000 0.817 101 G HN 0.623 nan 8.290 nan 0.000 0.605 102 T N 1.429 115.914 114.554 -0.115 0.000 2.841 102 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 102 T C 0.315 175.066 174.700 0.084 0.000 0.991 102 T CA -0.644 61.486 62.100 0.049 0.000 0.966 102 T CB 1.607 70.548 68.868 0.121 0.000 0.962 102 T HN 0.817 nan 8.240 nan 0.000 0.438 103 R N 2.921 123.469 120.500 0.080 0.000 2.234 103 R HA 0.446 4.786 4.340 -0.000 0.000 0.324 103 R C -0.766 175.606 176.300 0.120 0.000 1.054 103 R CA -0.753 55.406 56.100 0.098 0.000 0.912 103 R CB -0.079 30.265 30.300 0.073 0.000 1.030 103 R HN 0.429 nan 8.270 nan 0.000 0.455 104 L N 4.560 125.898 121.223 0.191 0.000 2.261 104 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 104 L C -0.885 176.052 176.870 0.111 0.000 1.059 104 L CA 0.535 55.467 54.840 0.153 0.000 0.816 104 L CB 1.217 43.425 42.059 0.247 0.000 1.191 104 L HN 0.689 nan 8.230 nan 0.000 0.431 105 T N 4.952 119.543 114.554 0.062 0.000 2.767 105 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 105 T C -0.331 174.388 174.700 0.031 0.000 0.963 105 T CA -0.317 61.811 62.100 0.046 0.000 1.019 105 T CB 1.115 70.003 68.868 0.033 0.000 0.923 105 T HN 0.356 nan 8.240 nan 0.000 0.468 106 V N 5.718 125.652 119.914 0.033 0.000 2.350 106 V HA 0.268 4.388 4.120 -0.000 0.000 0.276 106 V C 0.074 176.175 176.094 0.012 0.000 1.028 106 V CA -0.913 61.397 62.300 0.017 0.000 0.860 106 V CB 0.804 32.641 31.823 0.023 0.000 0.990 106 V HN 0.626 nan 8.190 nan 0.000 0.453 107 L N 4.104 125.329 121.223 0.003 0.000 2.476 107 L HA 0.778 5.118 4.340 -0.000 0.000 0.264 107 L C 0.938 177.809 176.870 0.002 0.000 1.224 107 L CA 1.427 56.268 54.840 0.002 0.000 0.821 107 L CB 0.246 42.303 42.059 -0.004 0.000 1.101 107 L HN 0.982 nan 8.230 nan 0.000 0.488 108 G N 0.000 108.802 108.800 0.003 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.102 45.100 0.003 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925