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 3oge_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 3.042 123.611 120.570 -0.001 0.000 2.331 4 I HA 0.257 4.427 4.170 0.000 0.000 0.292 4 I C -0.236 175.880 176.117 -0.001 0.000 0.998 4 I CA -0.534 60.765 61.300 -0.001 0.000 1.267 4 I CB 1.350 39.349 38.000 -0.001 0.000 1.386 4 I HN 0.095 nan 8.210 nan 0.000 0.476 5 R N 6.594 127.093 120.500 -0.001 0.000 2.407 5 R HA 0.646 4.986 4.340 0.000 0.000 0.303 5 R C -1.100 175.199 176.300 -0.002 0.000 0.981 5 R CA -0.495 55.604 56.100 -0.001 0.000 0.905 5 R CB 1.108 31.408 30.300 -0.001 0.000 1.099 5 R HN 0.625 nan 8.270 nan 0.000 0.459 6 I N 0.737 121.306 120.570 -0.002 0.000 2.497 6 I HA 0.451 4.621 4.170 0.000 0.000 0.284 6 I C -0.835 175.281 176.117 -0.002 0.000 1.060 6 I CA -0.843 60.456 61.300 -0.003 0.000 1.071 6 I CB 1.845 39.843 38.000 -0.003 0.000 1.216 6 I HN 0.237 nan 8.210 nan 0.000 0.442 7 K N 5.454 125.851 120.400 -0.005 0.000 2.185 7 K HA 0.585 4.905 4.320 0.000 0.000 0.271 7 K C -0.991 175.605 176.600 -0.007 0.000 1.013 7 K CA -0.516 55.768 56.287 -0.005 0.000 0.943 7 K CB 1.794 34.289 32.500 -0.008 0.000 0.998 7 K HN 0.599 nan 8.250 nan 0.000 0.468 8 L N 3.658 124.879 121.223 -0.003 0.000 2.401 8 L HA 0.357 4.697 4.340 0.000 0.000 0.263 8 L C 0.145 177.012 176.870 -0.006 0.000 1.004 8 L CA -0.161 54.676 54.840 -0.005 0.000 0.881 8 L CB 1.300 43.361 42.059 0.004 0.000 1.219 8 L HN 0.399 nan 8.230 nan 0.000 0.441 9 R N 0.851 121.333 120.500 -0.030 0.000 2.700 9 R HA 0.963 5.303 4.340 0.000 0.000 0.253 9 R C 0.268 176.513 176.300 -0.091 0.000 1.091 9 R CA -0.573 55.495 56.100 -0.053 0.000 1.104 9 R CB 1.578 31.831 30.300 -0.077 0.000 1.202 9 R HN 0.649 nan 8.270 nan 0.000 0.532 10 G N -0.791 107.904 108.800 -0.174 0.000 2.373 10 G HA2 0.036 3.996 3.960 0.000 0.000 0.250 10 G HA3 0.036 3.996 3.960 0.000 0.000 0.250 10 G C -0.745 173.980 174.900 -0.293 0.000 1.304 10 G CA -0.689 44.255 45.100 -0.260 0.000 0.948 10 G HN 0.518 nan 8.290 nan 0.000 0.474 11 F N -0.456 119.553 119.950 0.099 0.000 2.212 11 F HA 0.343 4.870 4.527 0.000 0.000 0.262 11 F C 0.622 176.543 175.800 0.201 0.000 0.906 11 F CA -0.027 58.057 58.000 0.141 0.000 1.127 11 F CB 0.798 39.853 39.000 0.092 0.000 1.178 11 F HN 0.310 nan 8.300 nan 0.000 0.779 12 D N 0.579 121.156 120.400 0.295 0.000 2.348 12 D HA 0.022 4.662 4.640 0.000 0.000 0.253 12 D C 0.867 177.180 176.300 0.022 0.000 1.161 12 D CA 0.237 54.314 54.000 0.129 0.000 0.876 12 D CB 0.508 41.337 40.800 0.047 0.000 1.160 12 D HN 0.338 nan 8.370 nan 0.000 0.459 13 H N 2.881 121.866 119.070 -0.142 0.000 2.548 13 H HA 0.119 4.675 4.556 -0.000 0.000 0.265 13 H C 1.057 176.303 175.328 -0.136 0.000 0.969 13 H CA 0.337 56.217 56.048 -0.280 0.000 1.155 13 H CB 0.481 29.852 29.762 -0.651 0.000 1.394 13 H HN 0.318 nan 8.280 nan 0.000 0.570 14 K N 1.314 121.413 120.400 -0.502 0.000 2.166 14 K HA -0.049 4.271 4.320 0.000 0.000 0.201 14 K C 2.312 178.828 176.600 -0.139 0.000 1.052 14 K CA 1.226 57.311 56.287 -0.338 0.000 0.969 14 K CB 0.325 32.620 32.500 -0.342 0.000 0.761 14 K HN 0.352 nan 8.250 nan 0.000 0.459 15 T N -0.457 114.035 114.554 -0.103 0.000 2.894 15 T HA -0.048 4.302 4.350 0.000 0.000 0.258 15 T C 1.765 176.450 174.700 -0.025 0.000 1.043 15 T CA 0.276 62.348 62.100 -0.048 0.000 1.141 15 T CB -0.269 68.582 68.868 -0.028 0.000 0.873 15 T HN 0.106 nan 8.240 nan 0.000 0.449 16 L N 1.337 122.552 121.223 -0.014 0.000 2.549 16 L HA 0.017 4.357 4.340 0.000 0.000 0.230 16 L C 1.419 178.295 176.870 0.010 0.000 1.162 16 L CA 1.939 56.785 54.840 0.009 0.000 0.834 16 L CB -0.930 41.153 42.059 0.041 0.000 0.947 16 L HN 0.371 nan 8.230 nan 0.000 0.452 17 D N -0.862 119.537 120.400 -0.002 0.000 2.338 17 D HA 0.051 4.691 4.640 0.000 0.000 0.224 17 D C 2.206 178.506 176.300 0.001 0.000 0.967 17 D CA 1.004 55.010 54.000 0.009 0.000 0.896 17 D CB 0.445 41.258 40.800 0.022 0.000 1.028 17 D HN 0.259 nan 8.370 nan 0.000 0.493 18 A N 0.223 123.036 122.820 -0.010 0.000 1.898 18 A HA -0.105 4.215 4.320 0.000 0.000 0.216 18 A C 2.130 179.711 177.584 -0.006 0.000 1.181 18 A CA 1.994 54.025 52.037 -0.009 0.000 0.620 18 A CB -0.713 18.277 19.000 -0.017 0.000 0.819 18 A HN 0.332 nan 8.150 nan 0.000 0.442 19 S N -0.985 114.711 115.700 -0.006 0.000 2.603 19 S HA 0.420 4.890 4.470 0.000 0.000 0.220 19 S C 1.315 175.914 174.600 -0.001 0.000 0.967 19 S CA 0.644 58.842 58.200 -0.004 0.000 0.920 19 S CB 0.074 63.270 63.200 -0.006 0.000 0.773 19 S HN 0.806 nan 8.310 nan 0.000 0.529 20 A N 0.424 123.246 122.820 0.002 0.000 2.390 20 A HA 0.357 4.677 4.320 0.000 0.000 0.232 20 A C 1.857 179.444 177.584 0.005 0.000 1.233 20 A CA -0.082 51.958 52.037 0.005 0.000 0.907 20 A CB -0.058 18.948 19.000 0.010 0.000 0.967 20 A HN 0.467 nan 8.150 nan 0.000 0.512 21 Q N -0.480 119.322 119.800 0.004 0.000 2.378 21 Q HA 0.054 4.394 4.340 0.000 0.000 0.216 21 Q C 1.734 177.735 176.000 0.001 0.000 0.892 21 Q CA 0.208 56.013 55.803 0.003 0.000 0.931 21 Q CB 0.127 28.868 28.738 0.004 0.000 1.086 21 Q HN 0.394 nan 8.270 nan 0.000 0.528 22 K N 1.378 121.778 120.400 -0.000 0.000 2.025 22 K HA -0.053 4.267 4.320 0.000 0.000 0.207 22 K C 1.267 177.867 176.600 -0.000 0.000 1.049 22 K CA 0.859 57.146 56.287 -0.001 0.000 0.933 22 K CB -0.212 32.286 32.500 -0.002 0.000 0.714 22 K HN 0.298 nan 8.250 nan 0.000 0.438 23 I N 1.643 122.213 120.570 -0.000 0.000 3.539 23 I HA -0.057 4.113 4.170 0.000 0.000 0.297 23 I C 0.915 177.033 176.117 0.001 0.000 1.284 23 I CA -0.067 61.233 61.300 -0.000 0.000 1.355 23 I CB 0.026 38.026 38.000 -0.000 0.000 1.144 23 I HN -0.192 nan 8.210 nan 0.000 0.495 24 V N 0.154 120.069 119.914 0.001 0.000 3.332 24 V HA 0.045 4.165 4.120 0.000 0.000 0.263 24 V C 1.672 177.767 176.094 0.001 0.000 1.562 24 V CA 0.440 62.741 62.300 0.002 0.000 1.040 24 V CB 0.637 32.461 31.823 0.003 0.000 0.857 24 V HN 0.397 nan 8.190 nan 0.000 0.428 25 E N 0.883 121.083 120.200 0.001 0.000 2.413 25 E HA 0.291 4.641 4.350 0.000 0.000 0.203 25 E C 1.722 178.322 176.600 0.000 0.000 0.957 25 E CA 0.776 57.176 56.400 0.000 0.000 0.950 25 E CB 0.402 30.102 29.700 0.000 0.000 0.957 25 E HN 0.457 nan 8.360 nan 0.000 0.497 26 A N 0.731 123.551 122.820 -0.000 0.000 2.308 26 A HA 0.448 4.768 4.320 0.000 0.000 0.217 26 A C 1.844 179.428 177.584 -0.000 0.000 1.216 26 A CA 0.612 52.649 52.037 -0.001 0.000 0.864 26 A CB 0.118 19.117 19.000 -0.001 0.000 0.902 26 A HN 0.208 nan 8.150 nan 0.000 0.499 27 A N -0.286 122.534 122.820 -0.000 0.000 2.108 27 A HA 0.192 4.512 4.320 0.000 0.000 0.206 27 A C 1.986 179.570 177.584 0.000 0.000 1.212 27 A CA 0.252 52.289 52.037 -0.000 0.000 0.843 27 A CB -0.064 18.936 19.000 0.000 0.000 0.902 27 A HN 0.391 nan 8.150 nan 0.000 0.477 28 R N -0.298 120.202 120.500 0.000 0.000 2.153 28 R HA 0.052 4.392 4.340 0.000 0.000 0.218 28 R C 2.129 178.429 176.300 0.000 0.000 1.072 28 R CA 0.998 57.098 56.100 0.000 0.000 0.990 28 R CB -0.127 30.173 30.300 0.001 0.000 0.889 28 R HN 0.429 nan 8.270 nan 0.000 0.452 29 R N 1.329 121.829 120.500 0.000 0.000 2.299 29 R HA -0.006 4.334 4.340 0.000 0.000 0.197 29 R C 0.688 176.988 176.300 -0.000 0.000 0.971 29 R CA 1.158 57.258 56.100 -0.000 0.000 1.030 29 R CB 0.297 30.597 30.300 -0.000 0.000 0.932 29 R HN 0.128 nan 8.270 nan 0.000 0.477 30 S N -1.712 113.988 115.700 -0.000 0.000 2.602 30 S HA 0.413 4.883 4.470 0.000 0.000 0.240 30 S C 0.654 175.254 174.600 -0.000 0.000 0.992 30 S CA -0.112 58.087 58.200 -0.000 0.000 0.971 30 S CB 1.178 64.378 63.200 -0.001 0.000 0.855 30 S HN 0.526 nan 8.310 nan 0.000 0.481 31 G N 1.667 110.467 108.800 -0.000 0.000 2.460 31 G HA2 0.238 4.198 3.960 0.000 0.000 0.208 31 G HA3 0.238 4.198 3.960 0.000 0.000 0.208 31 G C 0.140 175.040 174.900 0.000 0.000 1.185 31 G CA -0.221 44.879 45.100 -0.000 0.000 1.262 31 G HN 1.267 nan 8.290 nan 0.000 0.522 32 A N 0.687 123.507 122.820 0.000 0.000 2.536 32 A HA 0.493 4.813 4.320 0.000 0.000 0.234 32 A C 0.795 178.379 177.584 0.000 0.000 1.076 32 A CA 1.314 53.351 52.037 0.000 0.000 0.769 32 A CB -0.190 18.810 19.000 0.000 0.000 1.020 32 A HN 0.764 nan 8.150 nan 0.000 0.508 33 Q N -0.940 118.860 119.800 0.000 0.000 2.492 33 Q HA 0.455 4.795 4.340 0.000 0.000 0.238 33 Q C -0.953 175.048 176.000 0.001 0.000 1.045 33 Q CA -0.005 55.798 55.803 0.001 0.000 0.934 33 Q CB 0.880 29.619 28.738 0.001 0.000 1.276 33 Q HN 0.481 nan 8.270 nan 0.000 0.521 34 V N 1.529 121.444 119.914 0.001 0.000 2.532 34 V HA 0.088 4.208 4.120 0.000 0.000 0.294 34 V C -0.481 175.614 176.094 0.002 0.000 1.036 34 V CA -0.863 61.438 62.300 0.001 0.000 0.876 34 V CB 1.582 33.406 31.823 0.001 0.000 1.012 34 V HN 0.897 nan 8.190 nan 0.000 0.432 35 S N 3.684 119.385 115.700 0.002 0.000 2.714 35 S HA 0.211 4.681 4.470 0.000 0.000 0.318 35 S C 0.991 175.593 174.600 0.004 0.000 1.219 35 S CA 0.187 58.389 58.200 0.003 0.000 1.175 35 S CB 0.227 63.429 63.200 0.003 0.000 0.961 35 S HN 1.405 nan 8.310 nan 0.000 0.518 36 G N 4.010 112.812 108.800 0.004 0.000 3.076 36 G HA2 0.214 4.174 3.960 0.000 0.000 0.248 36 G HA3 0.214 4.174 3.960 0.000 0.000 0.248 36 G C -2.552 172.352 174.900 0.006 0.000 1.258 36 G CA -1.149 43.954 45.100 0.005 0.000 0.895 36 G HN 0.638 nan 8.290 nan 0.000 0.618 37 P HA 0.113 nan 4.420 nan 0.000 0.259 37 P C 0.131 177.438 177.300 0.012 0.000 1.211 37 P CA 0.377 63.483 63.100 0.010 0.000 0.810 37 P CB -0.030 31.676 31.700 0.011 0.000 0.815 38 I N 2.787 123.364 120.570 0.012 0.000 2.359 38 I HA 0.605 4.775 4.170 0.000 0.000 0.294 38 I C -2.526 173.602 176.117 0.018 0.000 0.987 38 I CA -3.090 58.218 61.300 0.013 0.000 1.225 38 I CB 2.149 40.155 38.000 0.010 0.000 1.366 38 I HN 0.088 nan 8.210 nan 0.000 0.466 39 P HA 0.337 nan 4.420 nan 0.000 0.294 39 P C -0.749 176.566 177.300 0.025 0.000 1.389 39 P CA -0.411 62.706 63.100 0.029 0.000 0.875 39 P CB 1.126 32.843 31.700 0.027 0.000 1.018 40 L N 3.278 124.517 121.223 0.027 0.000 2.399 40 L HA 0.759 5.099 4.340 0.000 0.000 0.265 40 L C -2.105 174.777 176.870 0.020 0.000 1.089 40 L CA -2.758 52.093 54.840 0.018 0.000 0.802 40 L CB -0.300 41.767 42.059 0.013 0.000 1.180 40 L HN 0.110 nan 8.230 nan 0.000 0.454 41 P HA 0.000 nan 4.420 nan 0.000 0.263 41 P C -0.509 176.784 177.300 -0.012 0.000 1.175 41 P CA 0.112 63.211 63.100 -0.002 0.000 0.761 41 P CB 0.250 31.944 31.700 -0.009 0.000 0.794 42 T N 4.489 119.024 114.554 -0.031 0.000 2.832 42 T HA 0.203 4.553 4.350 0.000 0.000 0.296 42 T C 0.644 175.284 174.700 -0.101 0.000 0.968 42 T CA -0.524 61.519 62.100 -0.096 0.000 1.107 42 T CB 0.350 69.101 68.868 -0.196 0.000 0.916 42 T HN 0.192 nan 8.240 nan 0.000 0.517 43 R N 3.208 123.653 120.500 -0.092 0.000 2.235 43 R HA 0.330 4.670 4.340 0.000 0.000 0.338 43 R C -0.332 175.920 176.300 -0.079 0.000 1.087 43 R CA -0.257 55.805 56.100 -0.063 0.000 0.948 43 R CB 0.267 30.551 30.300 -0.026 0.000 1.099 43 R HN 0.412 nan 8.270 nan 0.000 0.483 44 V N 3.343 123.198 119.914 -0.099 0.000 2.953 44 V HA 0.354 4.474 4.120 0.000 0.000 0.304 44 V C 1.087 177.098 176.094 -0.138 0.000 1.073 44 V CA -0.538 61.685 62.300 -0.129 0.000 1.064 44 V CB 1.147 32.886 31.823 -0.141 0.000 1.047 44 V HN 0.533 nan 8.190 nan 0.000 0.478 45 R N 1.998 122.365 120.500 -0.222 0.000 2.754 45 R HA 0.302 4.642 4.340 0.000 0.000 0.255 45 R C -0.678 175.207 176.300 -0.692 0.000 1.723 45 R CA -0.372 55.548 56.100 -0.300 0.000 1.596 45 R CB 0.818 31.017 30.300 -0.168 0.000 1.424 45 R HN 0.675 nan 8.270 nan 0.000 0.662 46 R N 1.587 121.755 120.500 -0.552 0.000 2.234 46 R HA 0.334 4.674 4.340 0.000 0.000 0.324 46 R C -0.496 175.493 176.300 -0.519 0.000 1.054 46 R CA -0.041 55.667 56.100 -0.654 0.000 0.912 46 R CB 0.488 30.525 30.300 -0.439 0.000 1.030 46 R HN 0.029 nan 8.270 nan 0.000 0.455 47 F N -0.596 119.352 119.950 -0.003 0.000 2.520 47 F HA 0.479 5.006 4.527 -0.000 0.000 0.322 47 F C -0.011 175.830 175.800 0.068 0.000 1.103 47 F CA -1.349 56.676 58.000 0.041 0.000 0.926 47 F CB 1.358 40.402 39.000 0.073 0.000 1.154 47 F HN 0.135 nan 8.300 nan 0.000 0.453 48 T N 2.853 117.571 114.554 0.274 0.000 2.771 48 T HA 0.637 4.987 4.350 0.000 0.000 0.281 48 T C -0.741 174.035 174.700 0.127 0.000 0.982 48 T CA -0.547 61.675 62.100 0.203 0.000 0.978 48 T CB 1.555 70.535 68.868 0.186 0.000 0.930 48 T HN 0.520 nan 8.240 nan 0.000 0.447 49 V N 4.970 124.925 119.914 0.068 0.000 2.588 49 V HA 0.380 4.500 4.120 0.000 0.000 0.304 49 V C -0.182 175.921 176.094 0.015 0.000 1.042 49 V CA -1.118 61.218 62.300 0.060 0.000 0.877 49 V CB 1.788 33.681 31.823 0.117 0.000 0.996 49 V HN 0.750 nan 8.190 nan 0.000 0.425 50 I N 5.004 125.589 120.570 0.023 0.000 2.664 50 I HA 0.157 4.327 4.170 0.000 0.000 0.284 50 I C 1.794 177.935 176.117 0.041 0.000 1.154 50 I CA 0.540 61.852 61.300 0.020 0.000 1.402 50 I CB -0.476 37.541 38.000 0.028 0.000 1.395 50 I HN 0.725 nan 8.210 nan 0.000 0.545 51 R N 4.388 124.903 120.500 0.024 0.000 2.113 51 R HA -0.130 4.210 4.340 0.000 0.000 0.244 51 R C 1.227 177.574 176.300 0.078 0.000 1.142 51 R CA 1.362 57.486 56.100 0.039 0.000 0.953 51 R CB -0.336 29.967 30.300 0.005 0.000 0.860 51 R HN 0.829 nan 8.270 nan 0.000 0.438 52 G N 1.728 110.599 108.800 0.118 0.000 2.340 52 G HA2 0.068 4.028 3.960 0.000 0.000 0.245 52 G HA3 0.068 4.028 3.960 0.000 0.000 0.245 52 G C -1.572 173.444 174.900 0.194 0.000 1.294 52 G CA -0.973 44.263 45.100 0.227 0.000 0.896 52 G HN 0.172 nan 8.290 nan 0.000 0.522 53 P HA -0.030 nan 4.420 nan 0.000 0.233 53 P C 0.580 178.017 177.300 0.228 0.000 1.167 53 P CA 0.568 63.768 63.100 0.166 0.000 0.770 53 P CB 0.309 32.092 31.700 0.138 0.000 0.837 54 F N 0.988 120.967 119.950 0.049 0.000 2.171 54 F HA 0.425 4.952 4.527 -0.000 0.000 0.220 54 F C -0.060 175.682 175.800 -0.096 0.000 1.118 54 F CA 0.083 58.068 58.000 -0.026 0.000 1.229 54 F CB 0.269 39.244 39.000 -0.042 0.000 1.616 54 F HN -0.435 nan 8.300 nan 0.000 0.477 55 K N 0.988 121.097 120.400 -0.484 0.000 2.814 55 K HA 0.249 4.569 4.320 0.000 0.000 0.205 55 K C -1.712 174.535 176.600 -0.587 0.000 1.093 55 K CA -0.215 55.709 56.287 -0.605 0.000 1.035 55 K CB 0.564 32.552 32.500 -0.853 0.000 1.220 55 K HN 0.323 nan 8.250 nan 0.000 0.576 56 H N 1.812 120.860 119.070 -0.036 0.000 2.490 56 H HA 0.122 4.678 4.556 -0.000 0.000 0.230 56 H C 0.319 175.633 175.328 -0.023 0.000 1.417 56 H CA -0.594 55.449 56.048 -0.008 0.000 1.449 56 H CB 0.898 30.675 29.762 0.025 0.000 1.649 56 H HN 0.169 nan 8.280 nan 0.000 0.519 57 K N 0.536 120.958 120.400 0.037 0.000 2.360 57 K HA -0.065 4.255 4.320 0.000 0.000 0.201 57 K C 0.255 176.863 176.600 0.013 0.000 1.046 57 K CA 0.774 57.066 56.287 0.008 0.000 0.945 57 K CB 0.384 32.873 32.500 -0.018 0.000 0.750 57 K HN 0.549 nan 8.250 nan 0.000 0.464 58 D N -0.161 120.258 120.400 0.031 0.000 2.446 58 D HA -0.039 4.601 4.640 0.000 0.000 0.288 58 D C -0.052 176.240 176.300 -0.013 0.000 1.195 58 D CA 0.038 54.041 54.000 0.006 0.000 1.095 58 D CB -0.234 40.573 40.800 0.011 0.000 1.153 58 D HN -0.010 nan 8.370 nan 0.000 0.568 59 S N 0.613 116.295 115.700 -0.030 0.000 3.502 59 S HA -0.212 4.258 4.470 0.000 0.000 0.324 59 S C 0.526 175.088 174.600 -0.065 0.000 0.612 59 S CA 0.319 58.485 58.200 -0.056 0.000 1.910 59 S CB -1.074 62.095 63.200 -0.052 0.000 1.166 59 S HN 0.420 nan 8.310 nan 0.000 0.543 60 R N 1.351 121.797 120.500 -0.090 0.000 2.603 60 R HA 0.652 4.992 4.340 0.000 0.000 0.231 60 R C -0.149 176.046 176.300 -0.175 0.000 1.263 60 R CA -1.103 54.937 56.100 -0.099 0.000 1.102 60 R CB 0.630 30.880 30.300 -0.082 0.000 1.527 60 R HN 0.577 nan 8.270 nan 0.000 0.554 61 E N 0.299 120.378 120.200 -0.201 0.000 2.275 61 E HA 0.233 4.583 4.350 0.000 0.000 0.270 61 E C -1.600 174.725 176.600 -0.457 0.000 0.882 61 E CA -0.777 55.427 56.400 -0.328 0.000 0.758 61 E CB 1.540 31.089 29.700 -0.252 0.000 1.195 61 E HN 0.817 nan 8.360 nan 0.000 0.419 62 H N 2.089 120.825 119.070 -0.557 0.000 2.768 62 H HA 0.587 5.143 4.556 0.000 0.000 0.371 62 H C -1.247 173.692 175.328 -0.648 0.000 1.151 62 H CA -1.016 54.685 56.048 -0.579 0.000 1.165 62 H CB 1.122 30.764 29.762 -0.200 0.000 1.722 62 H HN 0.198 nan 8.280 nan 0.000 0.543 63 F N 0.026 120.121 119.950 0.242 0.000 2.639 63 F HA 0.377 4.904 4.527 0.000 0.000 0.339 63 F C 0.270 176.011 175.800 -0.097 0.000 1.071 63 F CA -1.095 56.975 58.000 0.115 0.000 0.994 63 F CB 1.646 40.760 39.000 0.191 0.000 1.341 63 F HN 0.750 nan 8.300 nan 0.000 0.498 64 E N 0.088 120.329 120.200 0.067 0.000 2.316 64 E HA 0.749 5.099 4.350 0.000 0.000 0.258 64 E C -1.884 174.632 176.600 -0.140 0.000 0.952 64 E CA -1.105 55.181 56.400 -0.189 0.000 0.818 64 E CB 2.526 32.128 29.700 -0.163 0.000 1.260 64 E HN 0.496 nan 8.360 nan 0.000 0.416 65 L N 1.030 122.118 121.223 -0.225 0.000 2.529 65 L HA 0.359 4.699 4.340 0.000 0.000 0.258 65 L C -1.211 175.575 176.870 -0.140 0.000 1.032 65 L CA -0.246 54.479 54.840 -0.191 0.000 0.899 65 L CB 1.199 43.180 42.059 -0.131 0.000 1.174 65 L HN 0.528 nan 8.230 nan 0.000 0.458 66 R N 2.763 123.202 120.500 -0.101 0.000 2.248 66 R HA 0.351 4.691 4.340 0.000 0.000 0.337 66 R C -0.435 175.869 176.300 0.006 0.000 1.106 66 R CA -0.252 55.779 56.100 -0.114 0.000 0.959 66 R CB 0.477 30.703 30.300 -0.122 0.000 1.075 66 R HN 0.495 nan 8.270 nan 0.000 0.480 67 T N 3.959 118.531 114.554 0.031 0.000 2.863 67 T HA 0.103 4.453 4.350 0.000 0.000 0.299 67 T C -0.367 174.303 174.700 -0.050 0.000 0.973 67 T CA -0.388 61.797 62.100 0.141 0.000 0.994 67 T CB -0.194 68.757 68.868 0.137 0.000 0.961 67 T HN 0.399 nan 8.240 nan 0.000 0.552 68 H N 3.011 122.154 119.070 0.123 0.000 2.934 68 H HA 0.233 4.789 4.556 -0.000 0.000 0.273 68 H C 0.807 176.160 175.328 0.041 0.000 1.121 68 H CA -0.359 55.734 56.048 0.075 0.000 1.451 68 H CB 0.196 30.018 29.762 0.099 0.000 1.469 68 H HN 0.370 nan 8.280 nan 0.000 0.476 69 N N 3.020 121.781 118.700 0.101 0.000 2.503 69 N HA 0.269 5.009 4.740 0.000 0.000 0.267 69 N C -0.142 175.409 175.510 0.068 0.000 1.214 69 N CA -0.033 53.053 53.050 0.060 0.000 0.959 69 N CB 1.247 39.750 38.487 0.027 0.000 1.142 69 N HN 0.569 nan 8.380 nan 0.000 0.455 70 R N 1.380 121.906 120.500 0.044 0.000 2.542 70 R HA 0.278 4.618 4.340 0.000 0.000 0.284 70 R C -1.774 174.538 176.300 0.021 0.000 1.167 70 R CA -0.594 55.528 56.100 0.036 0.000 1.000 70 R CB 0.702 31.028 30.300 0.042 0.000 1.229 70 R HN 0.332 nan 8.270 nan 0.000 0.416 71 L N 4.217 125.449 121.223 0.016 0.000 2.344 71 L HA 0.704 5.044 4.340 0.000 0.000 0.272 71 L C -1.178 175.697 176.870 0.008 0.000 1.035 71 L CA -0.574 54.272 54.840 0.010 0.000 0.807 71 L CB 2.191 44.255 42.059 0.008 0.000 1.237 71 L HN 0.420 nan 8.230 nan 0.000 0.442 72 V N 2.757 122.674 119.914 0.006 0.000 2.711 72 V HA 0.452 4.572 4.120 0.000 0.000 0.304 72 V C -1.477 174.619 176.094 0.003 0.000 1.097 72 V CA -0.868 61.435 62.300 0.005 0.000 0.906 72 V CB 2.090 33.915 31.823 0.004 0.000 1.015 72 V HN 0.627 nan 8.190 nan 0.000 0.427 73 D N 4.422 124.824 120.400 0.002 0.000 2.375 73 D HA 0.521 5.161 4.640 0.000 0.000 0.247 73 D C -0.383 175.918 176.300 0.001 0.000 1.061 73 D CA -0.227 53.774 54.000 0.002 0.000 0.834 73 D CB 2.178 42.979 40.800 0.002 0.000 1.247 73 D HN 0.536 nan 8.370 nan 0.000 0.489 74 I N 1.446 122.017 120.570 0.001 0.000 2.353 74 I HA 0.313 4.483 4.170 0.000 0.000 0.293 74 I C 1.436 177.553 176.117 0.000 0.000 0.992 74 I CA -0.633 60.667 61.300 0.000 0.000 1.268 74 I CB 1.270 39.270 38.000 0.000 0.000 1.387 74 I HN 0.416 nan 8.210 nan 0.000 0.478 75 I N 2.658 123.228 120.570 0.000 0.000 2.406 75 I HA 0.114 4.284 4.170 0.000 0.000 0.249 75 I C 0.325 176.442 176.117 0.000 0.000 1.122 75 I CA 0.880 62.180 61.300 0.000 0.000 1.431 75 I CB -0.126 37.874 38.000 0.000 0.000 1.087 75 I HN 0.703 nan 8.210 nan 0.000 0.424 76 N N 1.785 120.485 118.700 0.000 0.000 2.352 76 N HA 0.404 5.144 4.740 0.000 0.000 0.291 76 N C -2.733 172.777 175.510 -0.000 0.000 1.040 76 N CA -2.156 50.894 53.050 -0.000 0.000 0.864 76 N CB 2.040 40.527 38.487 -0.000 0.000 1.440 76 N HN -0.070 nan 8.380 nan 0.000 0.483 77 P HA 0.122 nan 4.420 nan 0.000 0.237 77 P C -0.871 176.429 177.300 -0.001 0.000 1.788 77 P CA -0.175 62.925 63.100 -0.001 0.000 1.061 77 P CB -0.289 31.411 31.700 -0.001 0.000 1.967 78 N N 2.267 120.967 118.700 -0.001 0.000 2.326 78 N HA 0.067 4.807 4.740 0.000 0.000 0.239 78 N C 1.293 176.802 175.510 -0.001 0.000 1.301 78 N CA -0.233 52.816 53.050 -0.001 0.000 0.909 78 N CB 0.892 39.379 38.487 -0.001 0.000 1.156 78 N HN 0.173 nan 8.380 nan 0.000 0.462 79 R N 0.839 121.338 120.500 -0.001 0.000 2.310 79 R HA 0.017 4.357 4.340 0.000 0.000 0.202 79 R C 1.421 177.721 176.300 -0.001 0.000 0.933 79 R CA 0.308 56.408 56.100 -0.001 0.000 1.054 79 R CB -0.182 30.117 30.300 -0.001 0.000 0.985 79 R HN 0.535 nan 8.270 nan 0.000 0.489 80 K N 0.896 121.296 120.400 -0.001 0.000 1.991 80 K HA -0.069 4.251 4.320 0.000 0.000 0.208 80 K C 1.946 178.546 176.600 -0.001 0.000 1.038 80 K CA 2.251 58.538 56.287 -0.001 0.000 0.943 80 K CB -0.824 31.675 32.500 -0.001 0.000 0.736 80 K HN 0.073 nan 8.250 nan 0.000 0.440 81 T N 0.101 114.655 114.554 -0.001 0.000 2.778 81 T HA -0.143 4.207 4.350 0.000 0.000 0.269 81 T C 1.791 176.491 174.700 -0.001 0.000 1.050 81 T CA 1.410 63.509 62.100 -0.001 0.000 1.137 81 T CB -0.450 68.418 68.868 -0.001 0.000 0.860 81 T HN 0.157 nan 8.240 nan 0.000 0.468 82 I N 1.641 122.210 120.570 -0.001 0.000 2.700 82 I HA -0.021 4.149 4.170 0.000 0.000 0.261 82 I C 2.334 178.450 176.117 -0.002 0.000 1.219 82 I CA 1.264 62.563 61.300 -0.001 0.000 1.463 82 I CB -1.122 36.877 38.000 -0.001 0.000 1.092 82 I HN 0.589 nan 8.210 nan 0.000 0.452 83 E N -0.019 120.180 120.200 -0.001 0.000 2.307 83 E HA -0.124 4.226 4.350 0.000 0.000 0.195 83 E C 1.952 178.551 176.600 -0.002 0.000 0.975 83 E CA 0.127 56.526 56.400 -0.001 0.000 0.878 83 E CB 0.345 30.044 29.700 -0.001 0.000 0.845 83 E HN 0.301 nan 8.360 nan 0.000 0.488 84 Q N 0.263 120.062 119.800 -0.002 0.000 2.079 84 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 84 Q C 2.017 178.016 176.000 -0.002 0.000 0.974 84 Q CA 1.325 57.127 55.803 -0.002 0.000 0.840 84 Q CB 0.122 28.859 28.738 -0.001 0.000 0.898 84 Q HN 0.318 nan 8.270 nan 0.000 0.430 85 L N -1.522 119.700 121.223 -0.002 0.000 2.221 85 L HA 0.118 4.458 4.340 0.000 0.000 0.202 85 L C 2.094 178.962 176.870 -0.003 0.000 1.074 85 L CA 0.366 55.205 54.840 -0.002 0.000 0.795 85 L CB -0.317 41.740 42.059 -0.002 0.000 0.960 85 L HN 0.226 nan 8.230 nan 0.000 0.458 86 M N 0.516 120.115 119.600 -0.003 0.000 2.446 86 M HA -0.129 4.351 4.480 0.000 0.000 0.263 86 M C 1.813 178.112 176.300 -0.003 0.000 1.066 86 M CA 1.830 57.129 55.300 -0.003 0.000 1.087 86 M CB -0.342 32.257 32.600 -0.002 0.000 1.406 86 M HN 0.409 nan 8.290 nan 0.000 0.459 87 T N -3.975 110.578 114.554 -0.003 0.000 2.954 87 T HA 0.152 4.502 4.350 0.000 0.000 0.252 87 T C 0.695 175.393 174.700 -0.003 0.000 0.983 87 T CA -0.274 61.824 62.100 -0.003 0.000 0.941 87 T CB -0.185 68.681 68.868 -0.002 0.000 1.141 87 T HN 0.204 nan 8.240 nan 0.000 0.500 88 L N 3.559 124.780 121.223 -0.003 0.000 2.939 88 L HA 0.370 4.710 4.340 0.000 0.000 0.239 88 L C -0.855 176.013 176.870 -0.004 0.000 1.325 88 L CA -0.390 54.449 54.840 -0.003 0.000 1.170 88 L CB -1.017 41.040 42.059 -0.003 0.000 1.538 88 L HN 0.122 nan 8.230 nan 0.000 0.452 89 D N 1.739 122.137 120.400 -0.004 0.000 2.348 89 D HA 0.069 4.709 4.640 0.000 0.000 0.259 89 D C -0.034 176.263 176.300 -0.005 0.000 1.296 89 D CA 0.224 54.221 54.000 -0.005 0.000 0.931 89 D CB 1.217 42.014 40.800 -0.005 0.000 1.067 89 D HN 0.118 nan 8.370 nan 0.000 0.503 90 L N 5.236 126.456 121.223 -0.005 0.000 2.678 90 L HA 0.264 4.604 4.340 0.000 0.000 0.250 90 L C -2.393 174.474 176.870 -0.006 0.000 1.455 90 L CA -1.432 53.404 54.840 -0.005 0.000 0.823 90 L CB 0.912 42.968 42.059 -0.005 0.000 1.107 90 L HN 0.099 nan 8.230 nan 0.000 0.514 91 P HA 0.320 nan 4.420 nan 0.000 0.300 91 P C 0.394 177.690 177.300 -0.006 0.000 1.356 91 P CA -0.299 62.796 63.100 -0.009 0.000 0.823 91 P CB 1.766 33.458 31.700 -0.012 0.000 0.934 92 T N 1.263 115.815 114.554 -0.004 0.000 2.937 92 T HA 0.125 4.475 4.350 0.000 0.000 0.260 92 T C 1.079 175.782 174.700 0.005 0.000 1.051 92 T CA 1.500 63.600 62.100 0.000 0.000 1.141 92 T CB -0.389 68.479 68.868 0.000 0.000 0.879 92 T HN 0.532 nan 8.240 nan 0.000 0.459 93 G N 0.952 109.755 108.800 0.005 0.000 5.252 93 G HA2 0.518 4.478 3.960 0.000 0.000 0.214 93 G HA3 0.518 4.478 3.960 0.000 0.000 0.214 93 G C -0.778 174.115 174.900 -0.011 0.000 0.817 93 G CA -0.252 44.855 45.100 0.012 0.000 0.715 93 G HN 0.396 nan 8.290 nan 0.000 0.480 94 V N -0.412 119.487 119.914 -0.025 0.000 3.074 94 V HA 0.788 4.909 4.120 0.000 0.000 0.314 94 V C -0.752 175.311 176.094 -0.051 0.000 1.117 94 V CA -0.955 61.321 62.300 -0.041 0.000 1.014 94 V CB 2.354 34.165 31.823 -0.021 0.000 1.057 94 V HN 0.261 nan 8.190 nan 0.000 0.438 95 E N 1.797 121.960 120.200 -0.061 0.000 2.312 95 E HA 0.766 5.116 4.350 0.000 0.000 0.267 95 E C -1.549 175.029 176.600 -0.037 0.000 0.894 95 E CA -0.562 55.806 56.400 -0.054 0.000 0.773 95 E CB 1.808 31.461 29.700 -0.078 0.000 1.241 95 E HN 0.611 nan 8.360 nan 0.000 0.432 96 I N 0.600 121.153 120.570 -0.028 0.000 2.627 96 I HA 0.510 4.680 4.170 0.000 0.000 0.288 96 I C -0.715 175.392 176.117 -0.017 0.000 1.202 96 I CA -0.863 60.425 61.300 -0.019 0.000 1.050 96 I CB 1.363 39.354 38.000 -0.014 0.000 1.264 96 I HN 0.370 nan 8.210 nan 0.000 0.429 97 E N 5.090 125.281 120.200 -0.015 0.000 2.250 97 E HA 0.746 5.096 4.350 0.000 0.000 0.265 97 E C -0.916 175.679 176.600 -0.008 0.000 1.033 97 E CA -0.773 55.620 56.400 -0.012 0.000 0.888 97 E CB 2.864 32.557 29.700 -0.012 0.000 1.151 97 E HN 0.586 nan 8.360 nan 0.000 0.412 98 I N 1.396 121.962 120.570 -0.007 0.000 2.534 98 I HA 0.258 4.428 4.170 0.000 0.000 0.286 98 I C -0.057 176.057 176.117 -0.004 0.000 1.094 98 I CA -0.492 60.805 61.300 -0.005 0.000 1.055 98 I CB 1.340 39.337 38.000 -0.005 0.000 1.225 98 I HN 0.066 nan 8.210 nan 0.000 0.435 99 K N 2.699 123.097 120.400 -0.003 0.000 2.197 99 K HA 0.901 5.221 4.320 0.000 0.000 0.247 99 K C -0.849 175.750 176.600 -0.002 0.000 1.077 99 K CA -0.795 55.491 56.287 -0.003 0.000 0.882 99 K CB 2.267 34.766 32.500 -0.003 0.000 1.396 99 K HN 0.643 nan 8.250 nan 0.000 0.482 100 T N -2.651 111.902 114.554 -0.002 0.000 3.105 100 T HA 0.778 5.128 4.350 0.000 0.000 0.321 100 T C -0.335 174.364 174.700 -0.001 0.000 1.135 100 T CA -0.683 61.416 62.100 -0.001 0.000 1.053 100 T CB 0.756 69.623 68.868 -0.001 0.000 1.133 100 T HN 0.673 nan 8.240 nan 0.000 0.463 101 V N 0.000 119.914 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556