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 1ue6_1_C DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPXXXXX XXXXXXXXEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSFETRE GEKRTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 4 D N 0.134 120.531 120.400 -0.006 0.000 2.178 4 D HA 0.071 4.711 4.640 -0.000 0.000 0.202 4 D C 1.421 177.719 176.300 -0.003 0.000 0.974 4 D CA 2.116 56.113 54.000 -0.005 0.000 0.841 4 D CB 0.454 41.251 40.800 -0.006 0.000 0.953 4 D HN 0.476 nan 8.370 nan 0.000 0.478 5 T N -0.038 114.514 114.554 -0.003 0.000 3.008 5 T HA 0.422 4.772 4.350 -0.000 0.000 0.328 5 T C -0.990 173.710 174.700 0.000 0.000 1.020 5 T CA -0.802 61.298 62.100 -0.001 0.000 1.043 5 T CB 0.520 69.388 68.868 0.000 0.000 1.010 5 T HN 0.015 nan 8.240 nan 0.000 0.466 6 T N 3.440 117.995 114.554 0.001 0.000 2.807 6 T HA 0.768 5.118 4.350 -0.000 0.000 0.279 6 T C -0.308 174.394 174.700 0.003 0.000 0.993 6 T CA -0.779 61.322 62.100 0.002 0.000 0.970 6 T CB 0.800 69.669 68.868 0.002 0.000 0.950 6 T HN 0.604 nan 8.240 nan 0.000 0.441 7 I N -0.300 120.273 120.570 0.005 0.000 3.002 7 I HA 0.842 5.012 4.170 -0.000 0.000 0.310 7 I C -0.423 175.699 176.117 0.007 0.000 1.087 7 I CA -1.241 60.062 61.300 0.005 0.000 1.017 7 I CB 1.989 39.993 38.000 0.006 0.000 1.226 7 I HN 0.612 nan 8.210 nan 0.000 0.443 8 T N 3.968 118.525 114.554 0.004 0.000 2.949 8 T HA 0.744 5.094 4.350 -0.000 0.000 0.300 8 T C -0.577 174.124 174.700 0.001 0.000 0.988 8 T CA -0.044 62.058 62.100 0.004 0.000 0.993 8 T CB 0.801 69.669 68.868 0.000 0.000 0.984 8 T HN 0.404 nan 8.240 nan 0.000 0.442 9 I N 2.502 123.075 120.570 0.006 0.000 2.750 9 I HA 0.746 4.916 4.170 -0.000 0.000 0.308 9 I C -0.520 175.594 176.117 -0.004 0.000 1.016 9 I CA -0.954 60.347 61.300 0.001 0.000 1.098 9 I CB 2.061 40.068 38.000 0.012 0.000 1.279 9 I HN 0.301 nan 8.210 nan 0.000 0.454 10 V N 2.414 122.316 119.914 -0.019 0.000 2.733 10 V HA 0.974 5.094 4.120 -0.000 0.000 0.306 10 V C 0.024 176.094 176.094 -0.041 0.000 1.084 10 V CA -0.318 61.962 62.300 -0.034 0.000 0.905 10 V CB 1.252 33.044 31.823 -0.052 0.000 1.010 10 V HN 1.058 nan 8.190 nan 0.000 0.424 11 G N 3.467 112.243 108.800 -0.040 0.000 2.325 11 G HA2 0.326 4.286 3.960 -0.000 0.000 0.295 11 G HA3 0.326 4.286 3.960 -0.000 0.000 0.295 11 G C -2.070 172.813 174.900 -0.029 0.000 1.274 11 G CA -0.724 44.350 45.100 -0.043 0.000 0.857 11 G HN 0.512 nan 8.290 nan 0.000 0.499 12 N N 0.335 119.022 118.700 -0.022 0.000 2.319 12 N HA 0.362 5.102 4.740 -0.000 0.000 0.305 12 N C 1.366 176.891 175.510 0.025 0.000 1.103 12 N CA -0.724 52.323 53.050 -0.004 0.000 0.815 12 N CB 2.445 40.933 38.487 0.000 0.000 1.288 12 N HN 0.358 nan 8.380 nan 0.000 0.493 13 L N 0.766 122.003 121.223 0.023 0.000 2.351 13 L HA -0.246 4.094 4.340 -0.000 0.000 0.220 13 L C 1.773 178.704 176.870 0.101 0.000 1.127 13 L CA 1.592 56.468 54.840 0.060 0.000 0.786 13 L CB -1.001 41.040 42.059 -0.030 0.000 0.914 13 L HN 0.938 nan 8.230 nan 0.000 0.443 14 T N -4.155 110.455 114.554 0.094 0.000 10.821 14 T HA -0.363 3.986 4.350 -0.000 0.000 0.414 14 T C 0.338 175.081 174.700 0.072 0.000 1.476 14 T CA 1.535 63.700 62.100 0.108 0.000 2.451 14 T CB -1.255 67.708 68.868 0.158 0.000 2.897 14 T HN 0.856 nan 8.240 nan 0.000 1.057 15 A N 0.241 123.099 122.820 0.063 0.000 2.483 15 A HA 0.637 4.957 4.320 -0.000 0.000 0.306 15 A C -1.651 175.942 177.584 0.015 0.000 1.137 15 A CA -0.207 51.852 52.037 0.038 0.000 0.626 15 A CB 0.255 19.281 19.000 0.043 0.000 1.352 15 A HN 0.379 nan 8.150 nan 0.000 0.508 16 D N 1.848 122.250 120.400 0.003 0.000 2.372 16 D HA 0.455 5.095 4.640 -0.000 0.000 0.243 16 D C -2.223 174.072 176.300 -0.009 0.000 1.121 16 D CA -0.276 53.710 54.000 -0.022 0.000 0.898 16 D CB 0.600 41.389 40.800 -0.017 0.000 1.202 16 D HN 0.303 nan 8.370 nan 0.000 0.428 17 P HA 0.098 nan 4.420 nan 0.000 0.276 17 P C -0.703 176.608 177.300 0.018 0.000 1.264 17 P CA -0.188 62.911 63.100 -0.002 0.000 0.769 17 P CB 0.678 32.277 31.700 -0.169 0.000 0.840 18 E N 2.189 122.416 120.200 0.046 0.000 2.390 18 E HA 0.336 4.686 4.350 -0.000 0.000 0.261 18 E C -0.236 176.336 176.600 -0.046 0.000 1.076 18 E CA -0.438 55.959 56.400 -0.004 0.000 0.905 18 E CB 0.706 30.399 29.700 -0.012 0.000 0.984 18 E HN 0.436 nan 8.360 nan 0.000 0.427 19 L N 1.997 123.177 121.223 -0.072 0.000 2.354 19 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 19 L C -0.706 176.059 176.870 -0.175 0.000 1.005 19 L CA -0.616 54.132 54.840 -0.155 0.000 0.819 19 L CB 1.376 43.363 42.059 -0.120 0.000 1.311 19 L HN 0.532 nan 8.230 nan 0.000 0.423 20 R N 2.193 122.488 120.500 -0.341 0.000 2.680 20 R HA 0.531 4.871 4.340 -0.000 0.000 0.269 20 R C -1.353 174.669 176.300 -0.464 0.000 1.026 20 R CA -0.422 55.527 56.100 -0.251 0.000 0.889 20 R CB 2.148 32.340 30.300 -0.179 0.000 1.241 20 R HN 0.404 nan 8.270 nan 0.000 0.463 21 F N 0.341 120.261 119.950 -0.050 0.000 2.061 21 F HA 0.626 5.153 4.527 -0.000 0.000 0.207 21 F C 0.202 175.998 175.800 -0.006 0.000 1.294 21 F CA 0.515 58.498 58.000 -0.029 0.000 1.246 21 F CB 0.273 39.264 39.000 -0.015 0.000 1.941 21 F HN 0.732 nan 8.300 nan 0.000 0.128 22 T N 0.522 115.247 114.554 0.285 0.000 0.643 22 T HA -0.009 4.341 4.350 -0.000 0.000 0.764 22 T C -1.979 172.803 174.700 0.138 0.000 0.990 22 T CA -0.283 61.905 62.100 0.146 0.000 4.027 22 T CB -2.125 66.806 68.868 0.104 0.000 2.276 22 T HN 0.099 nan 8.240 nan 0.000 0.395 23 P HA -0.120 nan 4.420 nan 0.000 0.219 23 P C 0.852 178.205 177.300 0.089 0.000 1.149 23 P CA 1.862 65.008 63.100 0.077 0.000 0.835 23 P CB 0.063 31.788 31.700 0.043 0.000 0.778 24 S N -0.621 115.131 115.700 0.088 0.000 2.411 24 S HA 0.549 5.019 4.470 -0.000 0.000 0.294 24 S C 0.463 175.134 174.600 0.118 0.000 1.115 24 S CA -0.237 58.016 58.200 0.088 0.000 1.071 24 S CB 0.093 63.335 63.200 0.070 0.000 0.967 24 S HN 0.397 nan 8.310 nan 0.000 0.488 25 G N 2.105 110.991 108.800 0.144 0.000 3.115 25 G HA2 0.245 4.205 3.960 -0.000 0.000 0.291 25 G HA3 0.245 4.205 3.960 -0.000 0.000 0.291 25 G C 0.374 175.387 174.900 0.188 0.000 1.012 25 G CA -0.406 44.816 45.100 0.205 0.000 0.929 25 G HN 1.416 nan 8.290 nan 0.000 0.413 26 A N 2.778 125.726 122.820 0.214 0.000 2.269 26 A HA 0.791 5.111 4.320 -0.000 0.000 0.283 26 A C 1.827 179.412 177.584 0.001 0.000 1.613 26 A CA 1.275 53.435 52.037 0.206 0.000 0.933 26 A CB -0.504 18.623 19.000 0.211 0.000 1.368 26 A HN 2.683 nan 8.150 nan 0.000 0.606 27 A N -1.576 121.154 122.820 -0.151 0.000 2.488 27 A HA 0.492 4.812 4.320 -0.000 0.000 0.249 27 A C -0.451 176.774 177.584 -0.599 0.000 1.083 27 A CA 0.090 51.722 52.037 -0.674 0.000 0.768 27 A CB -0.299 18.397 19.000 -0.507 0.000 1.017 27 A HN 1.177 nan 8.150 nan 0.000 0.496 28 V N 2.359 121.853 119.914 -0.700 0.000 2.567 28 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 28 V C 0.299 176.073 176.094 -0.533 0.000 1.047 28 V CA -0.186 61.632 62.300 -0.805 0.000 0.880 28 V CB 1.392 32.640 31.823 -0.957 0.000 1.009 28 V HN 1.280 nan 8.190 nan 0.000 0.429 29 A N 4.927 127.508 122.820 -0.400 0.000 2.304 29 A HA 0.890 5.210 4.320 -0.000 0.000 0.301 29 A C -0.266 177.233 177.584 -0.141 0.000 1.132 29 A CA -0.506 51.431 52.037 -0.166 0.000 0.819 29 A CB 0.638 19.640 19.000 0.003 0.000 1.094 29 A HN 0.754 nan 8.150 nan 0.000 0.492 30 N N 0.118 118.798 118.700 -0.033 0.000 2.284 30 N HA 0.809 5.549 4.740 -0.000 0.000 0.289 30 N C -1.171 174.401 175.510 0.102 0.000 1.179 30 N CA -0.021 52.952 53.050 -0.128 0.000 0.774 30 N CB 2.128 40.524 38.487 -0.152 0.000 1.548 30 N HN 0.692 nan 8.380 nan 0.000 0.473 31 F N -2.224 117.692 119.950 -0.056 0.000 2.829 31 F HA 0.461 4.988 4.527 -0.000 0.000 0.319 31 F C -0.993 174.803 175.800 -0.006 0.000 1.153 31 F CA -1.174 56.807 58.000 -0.030 0.000 0.912 31 F CB 0.870 39.852 39.000 -0.029 0.000 1.292 31 F HN 0.262 nan 8.300 nan 0.000 0.447 32 T N 0.039 114.714 114.554 0.201 0.000 2.812 32 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 32 T C -1.275 173.562 174.700 0.227 0.000 0.990 32 T CA -0.773 61.407 62.100 0.133 0.000 0.960 32 T CB 1.381 70.328 68.868 0.132 0.000 0.948 32 T HN 1.386 nan 8.240 nan 0.000 0.438 33 V N 3.088 123.112 119.914 0.183 0.000 2.465 33 V HA 0.747 4.867 4.120 -0.000 0.000 0.279 33 V C 0.242 176.355 176.094 0.032 0.000 1.045 33 V CA -0.527 61.858 62.300 0.141 0.000 0.938 33 V CB 0.419 32.326 31.823 0.140 0.000 0.986 33 V HN 1.284 nan 8.190 nan 0.000 0.467 34 A N 5.583 128.385 122.820 -0.029 0.000 2.341 34 A HA 0.731 5.051 4.320 -0.000 0.000 0.326 34 A C 0.195 177.656 177.584 -0.206 0.000 1.402 34 A CA -0.288 51.622 52.037 -0.212 0.000 0.957 34 A CB 0.218 19.112 19.000 -0.178 0.000 1.151 34 A HN 0.899 nan 8.150 nan 0.000 0.533 35 S N 0.776 116.332 115.700 -0.240 0.000 2.549 35 S HA 0.622 5.092 4.470 -0.000 0.000 0.297 35 S C 1.284 175.761 174.600 -0.205 0.000 1.115 35 S CA 0.082 58.185 58.200 -0.162 0.000 1.059 35 S CB 1.709 64.847 63.200 -0.103 0.000 1.046 35 S HN 0.895 nan 8.310 nan 0.000 0.506 36 T N -1.189 113.286 114.554 -0.132 0.000 3.125 36 T HA 0.281 4.631 4.350 -0.000 0.000 0.252 36 T C -1.795 172.868 174.700 -0.062 0.000 0.981 36 T CA -0.119 61.914 62.100 -0.112 0.000 1.069 36 T CB -1.470 67.346 68.868 -0.087 0.000 1.091 36 T HN 0.501 nan 8.240 nan 0.000 0.460 52 A N 0.182 122.989 122.820 -0.023 0.000 1.638 52 A HA 0.199 4.519 4.320 -0.000 0.000 0.352 52 A C 0.100 177.625 177.584 -0.098 0.000 0.754 52 A CA 0.906 52.881 52.037 -0.103 0.000 0.472 52 A CB -1.284 17.731 19.000 0.024 0.000 2.090 52 A HN 1.648 nan 8.150 nan 0.000 0.281 53 L N 4.065 125.119 121.223 -0.282 0.000 2.381 53 L HA 0.868 5.208 4.340 -0.000 0.000 0.274 53 L C -1.362 175.319 176.870 -0.314 0.000 0.988 53 L CA -0.535 54.227 54.840 -0.130 0.000 0.824 53 L CB 1.426 43.447 42.059 -0.062 0.000 1.263 53 L HN 0.663 nan 8.230 nan 0.000 0.410 54 F N 5.387 125.343 119.950 0.011 0.000 2.444 54 F HA 0.569 5.096 4.527 -0.000 0.000 0.342 54 F C -0.125 175.676 175.800 0.001 0.000 1.121 54 F CA -0.660 57.346 58.000 0.010 0.000 0.997 54 F CB 1.703 40.708 39.000 0.008 0.000 1.130 54 F HN 0.215 nan 8.300 nan 0.000 0.454 55 L N 4.286 125.587 121.223 0.131 0.000 2.372 55 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 55 L C -0.071 176.803 176.870 0.008 0.000 0.988 55 L CA -0.926 53.949 54.840 0.059 0.000 0.833 55 L CB 1.506 43.579 42.059 0.023 0.000 1.236 55 L HN 0.462 nan 8.230 nan 0.000 0.410 56 R N 2.007 122.490 120.500 -0.028 0.000 2.316 56 R HA 0.386 4.726 4.340 -0.000 0.000 0.314 56 R C -0.984 175.187 176.300 -0.214 0.000 1.069 56 R CA -0.116 55.913 56.100 -0.117 0.000 0.959 56 R CB 0.621 30.864 30.300 -0.094 0.000 0.987 56 R HN 0.664 nan 8.270 nan 0.000 0.446 57 C N 3.199 122.221 119.300 -0.464 0.000 2.486 57 C HA 0.592 5.052 4.460 -0.000 0.000 0.348 57 C C -0.284 174.345 174.990 -0.602 0.000 1.203 57 C CA -1.014 57.672 59.018 -0.553 0.000 1.911 57 C CB 1.600 28.890 27.740 -0.749 0.000 2.340 57 C HN 0.725 nan 8.230 nan 0.000 0.511 58 N N 1.574 120.091 118.700 -0.306 0.000 2.310 58 N HA 0.613 5.353 4.740 -0.000 0.000 0.292 58 N C -1.424 174.083 175.510 -0.004 0.000 1.049 58 N CA -0.395 52.542 53.050 -0.188 0.000 0.849 58 N CB 1.719 40.214 38.487 0.012 0.000 1.532 58 N HN 0.474 nan 8.380 nan 0.000 0.479 59 I N -0.666 119.870 120.570 -0.056 0.000 2.693 59 I HA 0.524 4.694 4.170 -0.000 0.000 0.303 59 I C -0.241 175.850 176.117 -0.042 0.000 1.025 59 I CA -0.595 60.756 61.300 0.086 0.000 1.086 59 I CB 1.997 40.068 38.000 0.117 0.000 1.268 59 I HN 0.369 nan 8.210 nan 0.000 0.440 60 W N 3.701 124.996 121.300 -0.008 0.000 2.736 60 W HA 0.450 5.110 4.660 -0.000 0.000 0.335 60 W C 0.276 176.784 176.519 -0.018 0.000 1.059 60 W CA 0.020 57.350 57.345 -0.024 0.000 1.226 60 W CB 2.153 31.602 29.460 -0.018 0.000 1.416 60 W HN 0.637 nan 8.180 nan 0.000 0.505 61 R N 0.516 121.076 120.500 0.100 0.000 3.895 61 R HA -0.346 3.994 4.340 -0.000 0.000 0.431 61 R C 1.468 177.793 176.300 0.043 0.000 0.241 61 R CA 1.591 57.743 56.100 0.087 0.000 1.369 61 R CB -1.022 29.372 30.300 0.156 0.000 1.017 61 R HN 0.555 nan 8.270 nan 0.000 0.556 62 E N 0.326 120.565 120.200 0.065 0.000 2.154 62 E HA -0.390 3.960 4.350 -0.000 0.000 0.240 62 E C 2.017 178.636 176.600 0.031 0.000 1.059 62 E CA 2.166 58.596 56.400 0.049 0.000 0.954 62 E CB -0.406 29.325 29.700 0.051 0.000 0.842 62 E HN 0.568 nan 8.360 nan 0.000 0.508 63 A N 1.252 124.097 122.820 0.042 0.000 1.929 63 A HA -0.336 3.984 4.320 -0.000 0.000 0.221 63 A C 2.418 180.012 177.584 0.016 0.000 1.211 63 A CA 3.071 55.130 52.037 0.036 0.000 0.657 63 A CB -1.221 17.817 19.000 0.063 0.000 0.827 63 A HN 0.459 nan 8.150 nan 0.000 0.462 64 A N -0.454 122.366 122.820 -0.001 0.000 1.896 64 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 64 A C 1.926 179.472 177.584 -0.064 0.000 1.206 64 A CA 2.121 54.124 52.037 -0.057 0.000 0.647 64 A CB -0.804 nan 19.000 nan 0.000 0.828 64 A HN 0.723 nan 8.150 nan 0.000 0.455 65 E N -0.399 119.768 120.200 -0.055 0.000 2.051 65 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 65 E C 1.944 178.532 176.600 -0.021 0.000 0.991 65 E CA 1.064 57.446 56.400 -0.031 0.000 0.799 65 E CB -0.339 29.369 29.700 0.013 0.000 0.748 65 E HN 0.598 nan 8.360 nan 0.000 0.449 66 N N 0.956 119.649 118.700 -0.012 0.000 2.036 66 N HA -0.163 4.577 4.740 -0.000 0.000 0.195 66 N C 2.106 177.591 175.510 -0.040 0.000 1.037 66 N CA 1.190 54.230 53.050 -0.017 0.000 0.855 66 N CB -0.632 37.850 38.487 -0.008 0.000 1.033 66 N HN 0.016 nan 8.380 nan 0.000 0.423 67 V N 1.879 121.763 119.914 -0.051 0.000 2.282 67 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 67 V C 2.532 178.556 176.094 -0.117 0.000 1.057 67 V CA 2.001 64.239 62.300 -0.104 0.000 1.032 67 V CB -1.076 30.686 31.823 -0.101 0.000 0.645 67 V HN 0.347 nan 8.190 nan 0.000 0.447 68 A N 0.858 123.631 122.820 -0.079 0.000 1.883 68 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 68 A C 2.079 179.632 177.584 -0.052 0.000 1.186 68 A CA 1.907 53.904 52.037 -0.066 0.000 0.624 68 A CB -0.493 18.477 19.000 -0.051 0.000 0.822 68 A HN 0.812 nan 8.150 nan 0.000 0.444 69 E N -0.251 119.926 120.200 -0.038 0.000 2.476 69 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 69 E C 0.621 177.201 176.600 -0.033 0.000 1.064 69 E CA 0.710 57.094 56.400 -0.026 0.000 0.866 69 E CB -0.106 29.589 29.700 -0.009 0.000 0.952 69 E HN 0.530 nan 8.360 nan 0.000 0.492 70 S N 0.194 115.863 115.700 -0.051 0.000 3.093 70 S HA 0.344 4.814 4.470 -0.000 0.000 0.251 70 S C -0.299 174.258 174.600 -0.071 0.000 0.905 70 S CA -0.723 57.446 58.200 -0.051 0.000 1.124 70 S CB -0.045 63.130 63.200 -0.041 0.000 1.124 70 S HN 0.147 nan 8.310 nan 0.000 0.574 71 L N 1.547 122.716 121.223 -0.091 0.000 2.506 71 L HA 0.726 5.066 4.340 -0.000 0.000 0.257 71 L C -0.604 176.204 176.870 -0.102 0.000 0.964 71 L CA -0.481 54.290 54.840 -0.115 0.000 0.836 71 L CB 2.542 44.485 42.059 -0.194 0.000 1.384 71 L HN 0.421 nan 8.230 nan 0.000 0.410 72 T N -1.970 112.534 114.554 -0.083 0.000 2.887 72 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 72 T C -0.344 174.325 174.700 -0.053 0.000 1.087 72 T CA -1.102 60.963 62.100 -0.059 0.000 1.009 72 T CB 1.723 70.570 68.868 -0.036 0.000 1.203 72 T HN 0.713 nan 8.240 nan 0.000 0.518 73 R N 0.039 120.521 120.500 -0.029 0.000 2.758 73 R HA 0.394 4.734 4.340 -0.000 0.000 0.263 73 R C 1.265 177.560 176.300 -0.008 0.000 1.010 73 R CA 0.566 56.659 56.100 -0.011 0.000 1.114 73 R CB -0.943 29.361 30.300 0.006 0.000 0.985 73 R HN 1.649 nan 8.270 nan 0.000 0.439 74 G N 0.301 109.103 108.800 0.004 0.000 2.189 74 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 74 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 74 G C 0.271 175.171 174.900 0.000 0.000 0.975 74 G CA 0.215 45.320 45.100 0.009 0.000 0.644 74 G HN 1.090 nan 8.290 nan 0.000 0.537 75 A N 0.205 123.012 122.820 -0.023 0.000 2.409 75 A HA 0.663 4.983 4.320 -0.000 0.000 0.267 75 A C 0.760 178.322 177.584 -0.037 0.000 1.127 75 A CA 0.207 52.224 52.037 -0.033 0.000 0.795 75 A CB 0.253 19.215 19.000 -0.063 0.000 1.061 75 A HN 0.614 nan 8.150 nan 0.000 0.502 76 R N 1.917 122.398 120.500 -0.033 0.000 2.347 76 R HA 0.403 4.743 4.340 -0.000 0.000 0.304 76 R C -0.342 175.918 176.300 -0.066 0.000 1.072 76 R CA 0.089 56.155 56.100 -0.057 0.000 0.980 76 R CB 0.231 30.471 30.300 -0.100 0.000 0.986 76 R HN 0.726 nan 8.270 nan 0.000 0.448 77 V N 2.251 122.132 119.914 -0.055 0.000 3.102 77 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 77 V C -0.346 175.730 176.094 -0.030 0.000 1.135 77 V CA -1.104 61.169 62.300 -0.046 0.000 1.022 77 V CB 2.160 33.956 31.823 -0.044 0.000 1.056 77 V HN 0.619 nan 8.190 nan 0.000 0.436 78 I N 2.004 122.562 120.570 -0.020 0.000 2.378 78 I HA 0.678 4.848 4.170 -0.000 0.000 0.291 78 I C -0.904 175.224 176.117 0.018 0.000 0.992 78 I CA -0.892 60.402 61.300 -0.010 0.000 1.154 78 I CB 1.937 39.926 38.000 -0.018 0.000 1.315 78 I HN 0.446 nan 8.210 nan 0.000 0.448 79 V N 4.364 124.298 119.914 0.033 0.000 2.656 79 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 79 V C -0.123 175.995 176.094 0.039 0.000 1.051 79 V CA -0.549 61.786 62.300 0.058 0.000 0.893 79 V CB 1.981 33.861 31.823 0.095 0.000 0.999 79 V HN 0.869 nan 8.190 nan 0.000 0.426 80 S N 2.410 118.134 115.700 0.040 0.000 2.526 80 S HA 1.019 5.489 4.470 -0.000 0.000 0.293 80 S C -0.211 174.408 174.600 0.033 0.000 1.092 80 S CA 0.094 58.311 58.200 0.028 0.000 0.980 80 S CB 2.150 65.363 63.200 0.021 0.000 1.048 80 S HN 1.721 nan 8.310 nan 0.000 0.483 81 G N 1.827 110.642 108.800 0.024 0.000 2.335 81 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 81 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 81 G C -1.742 173.166 174.900 0.014 0.000 1.261 81 G CA -0.875 44.239 45.100 0.023 0.000 0.871 81 G HN 1.025 nan 8.290 nan 0.000 0.491 82 R N -0.904 119.603 120.500 0.011 0.000 2.892 82 R HA 0.830 5.170 4.340 -0.000 0.000 0.265 82 R C -0.621 175.683 176.300 0.006 0.000 1.025 82 R CA -0.999 55.104 56.100 0.005 0.000 0.982 82 R CB 1.583 31.881 30.300 -0.002 0.000 1.185 82 R HN 0.399 nan 8.270 nan 0.000 0.484 83 L N 1.075 122.301 121.223 0.005 0.000 2.350 83 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 83 L C 0.036 176.910 176.870 0.007 0.000 1.099 83 L CA -0.499 54.345 54.840 0.008 0.000 0.808 83 L CB 1.100 43.165 42.059 0.009 0.000 1.149 83 L HN 0.668 nan 8.230 nan 0.000 0.442 84 K N 1.881 122.289 120.400 0.013 0.000 2.435 84 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 84 K C -1.326 175.290 176.600 0.027 0.000 0.954 84 K CA -0.703 55.594 56.287 0.016 0.000 0.820 84 K CB 2.283 34.794 32.500 0.019 0.000 1.292 84 K HN 0.490 nan 8.250 nan 0.000 0.436 85 Q N 2.650 122.468 119.800 0.030 0.000 2.322 85 Q HA 0.278 4.618 4.340 -0.000 0.000 0.265 85 Q C 0.253 176.290 176.000 0.061 0.000 0.985 85 Q CA -0.393 55.437 55.803 0.045 0.000 0.849 85 Q CB 1.716 30.473 28.738 0.033 0.000 1.274 85 Q HN 0.590 nan 8.270 nan 0.000 0.449 86 R N 1.212 121.769 120.500 0.095 0.000 2.046 86 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 86 R C -0.538 175.854 176.300 0.153 0.000 1.179 86 R CA 1.300 57.474 56.100 0.123 0.000 0.952 86 R CB 0.231 30.612 30.300 0.135 0.000 0.843 86 R HN 0.908 nan 8.270 nan 0.000 0.439 87 S N -1.136 114.707 115.700 0.238 0.000 2.791 87 S HA -0.085 4.385 4.470 -0.000 0.000 0.855 87 S C -0.617 174.127 174.600 0.240 0.000 0.833 87 S CA 0.115 58.399 58.200 0.140 0.000 1.520 87 S CB -1.970 61.259 63.200 0.049 0.000 1.092 87 S HN 0.448 nan 8.310 nan 0.000 0.298 88 F N -0.327 119.624 119.950 0.003 0.000 2.693 88 F HA 0.873 5.400 4.527 -0.000 0.000 0.309 88 F C -0.734 175.067 175.800 0.001 0.000 1.129 88 F CA -1.210 56.792 58.000 0.003 0.000 0.948 88 F CB 0.995 39.996 39.000 0.002 0.000 1.315 88 F HN 0.554 nan 8.300 nan 0.000 0.447 89 E N 1.917 122.163 120.200 0.076 0.000 2.156 89 E HA 0.349 4.699 4.350 -0.000 0.000 0.279 89 E C -0.265 176.399 176.600 0.106 0.000 0.965 89 E CA -0.722 55.675 56.400 -0.004 0.000 0.789 89 E CB 1.946 31.653 29.700 0.012 0.000 1.098 89 E HN 0.822 nan 8.360 nan 0.000 0.397 90 T N 0.053 114.631 114.554 0.041 0.000 2.701 90 T HA 0.040 4.390 4.350 -0.000 0.000 0.303 90 T C 1.244 175.984 174.700 0.068 0.000 1.030 90 T CA -0.376 61.784 62.100 0.100 0.000 1.010 90 T CB 1.107 70.005 68.868 0.050 0.000 1.007 90 T HN 0.558 nan 8.240 nan 0.000 0.532 91 R N 0.316 120.853 120.500 0.061 0.000 2.096 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 91 R C 2.240 178.555 176.300 0.025 0.000 1.139 91 R CA 2.070 58.194 56.100 0.039 0.000 0.952 91 R CB -0.452 29.867 30.300 0.031 0.000 0.854 91 R HN 0.794 nan 8.270 nan 0.000 0.436 92 E N -1.461 118.750 120.200 0.019 0.000 2.204 92 E HA -0.032 4.317 4.350 -0.000 0.000 0.195 92 E C 0.987 177.589 176.600 0.003 0.000 0.990 92 E CA 1.278 57.683 56.400 0.008 0.000 0.821 92 E CB 0.176 29.878 29.700 0.004 0.000 0.750 92 E HN 0.685 nan 8.360 nan 0.000 0.477 93 G N 0.356 109.157 108.800 0.002 0.000 2.159 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.170 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.170 93 G C -0.136 174.748 174.900 -0.028 0.000 1.007 93 G CA -0.023 45.073 45.100 -0.007 0.000 0.672 93 G HN 0.168 nan 8.290 nan 0.000 0.507 94 E N 1.028 121.203 120.200 -0.042 0.000 2.283 94 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 94 E C 0.434 176.956 176.600 -0.129 0.000 1.027 94 E CA -0.627 55.731 56.400 -0.069 0.000 0.843 94 E CB 0.487 30.150 29.700 -0.062 0.000 1.062 94 E HN 0.190 nan 8.360 nan 0.000 0.401 95 K N 3.463 123.783 120.400 -0.132 0.000 2.412 95 K HA 0.254 4.574 4.320 -0.000 0.000 0.281 95 K C -0.138 176.288 176.600 -0.289 0.000 1.027 95 K CA 0.070 56.242 56.287 -0.192 0.000 0.989 95 K CB 0.523 32.949 32.500 -0.124 0.000 0.935 95 K HN 0.320 nan 8.250 nan 0.000 0.475 96 R N 0.561 120.750 120.500 -0.518 0.000 2.855 96 R HA 0.582 4.922 4.340 -0.000 0.000 0.266 96 R C -0.706 175.248 176.300 -0.577 0.000 1.034 96 R CA -0.772 54.930 56.100 -0.664 0.000 0.944 96 R CB 1.903 31.480 30.300 -1.205 0.000 1.219 96 R HN 0.894 nan 8.270 nan 0.000 0.474 97 T N -3.139 111.260 114.554 -0.258 0.000 2.868 97 T HA 0.624 4.974 4.350 -0.000 0.000 0.306 97 T C -1.155 173.671 174.700 0.211 0.000 1.224 97 T CA -0.812 61.309 62.100 0.034 0.000 1.012 97 T CB 1.770 70.646 68.868 0.012 0.000 1.221 97 T HN 0.295 nan 8.240 nan 0.000 0.499 98 V N 2.133 122.193 119.914 0.244 0.000 2.808 98 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 98 V C -1.298 174.856 176.094 0.099 0.000 1.099 98 V CA -1.248 61.162 62.300 0.183 0.000 0.920 98 V CB 1.660 33.600 31.823 0.194 0.000 1.014 98 V HN 0.983 nan 8.190 nan 0.000 0.425 99 I N 5.626 126.238 120.570 0.070 0.000 2.452 99 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 99 I C 0.519 176.655 176.117 0.032 0.000 1.079 99 I CA 0.551 61.878 61.300 0.046 0.000 1.387 99 I CB 0.518 38.542 38.000 0.040 0.000 1.404 99 I HN 0.752 nan 8.210 nan 0.000 0.522 100 E N 4.681 124.893 120.200 0.021 0.000 2.423 100 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 100 E C -1.365 175.233 176.600 -0.004 0.000 0.948 100 E CA -0.913 55.486 56.400 -0.002 0.000 0.802 100 E CB 2.594 32.288 29.700 -0.009 0.000 1.339 100 E HN 0.179 nan 8.360 nan 0.000 0.445 101 V N 1.473 121.370 119.914 -0.028 0.000 2.409 101 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 101 V C -0.665 175.426 176.094 -0.006 0.000 1.020 101 V CA -0.643 61.646 62.300 -0.018 0.000 0.848 101 V CB 1.463 33.269 31.823 -0.028 0.000 0.990 101 V HN 0.568 nan 8.190 nan 0.000 0.430 102 E N 3.670 123.887 120.200 0.027 0.000 2.001 102 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 102 E C -0.524 176.116 176.600 0.065 0.000 1.045 102 E CA -0.167 56.276 56.400 0.072 0.000 0.833 102 E CB 1.061 30.788 29.700 0.045 0.000 1.077 102 E HN 0.485 nan 8.360 nan 0.000 0.397 103 V N 4.159 124.122 119.914 0.081 0.000 2.485 103 V HA 0.114 4.233 4.120 -0.000 0.000 0.287 103 V C 1.228 177.380 176.094 0.096 0.000 1.022 103 V CA 1.408 63.761 62.300 0.088 0.000 1.067 103 V CB 0.593 32.488 31.823 0.120 0.000 0.967 103 V HN 0.877 nan 8.190 nan 0.000 0.479 104 D N 3.159 123.600 120.400 0.068 0.000 2.259 104 D HA 0.413 5.053 4.640 -0.000 0.000 0.216 104 D C 0.751 177.086 176.300 0.058 0.000 0.961 104 D CA 1.144 55.177 54.000 0.056 0.000 0.878 104 D CB 0.294 41.114 40.800 0.034 0.000 1.009 104 D HN 0.877 nan 8.370 nan 0.000 0.490 105 E N -1.104 119.131 120.200 0.057 0.000 2.352 105 E HA 0.692 5.042 4.350 -0.000 0.000 0.280 105 E C -1.417 175.219 176.600 0.060 0.000 0.930 105 E CA -0.499 55.932 56.400 0.051 0.000 0.765 105 E CB 1.942 31.661 29.700 0.033 0.000 1.219 105 E HN 0.854 nan 8.360 nan 0.000 0.434 106 I N 0.281 120.885 120.570 0.057 0.000 2.752 106 I HA 0.888 5.058 4.170 -0.000 0.000 0.295 106 I C -0.085 176.040 176.117 0.014 0.000 1.219 106 I CA -0.208 61.125 61.300 0.056 0.000 1.030 106 I CB 2.326 40.390 38.000 0.108 0.000 1.259 106 I HN 1.022 nan 8.210 nan 0.000 0.423 107 G N 5.212 114.008 108.800 -0.005 0.000 2.677 107 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 107 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 107 G C -3.389 171.487 174.900 -0.040 0.000 1.435 107 G CA -1.266 43.819 45.100 -0.024 0.000 0.826 107 G HN 0.399 nan 8.290 nan 0.000 0.491 108 P HA 0.304 nan 4.420 nan 0.000 0.282 108 P C -0.007 177.266 177.300 -0.046 0.000 1.262 108 P CA -0.207 62.863 63.100 -0.050 0.000 0.773 108 P CB 1.538 33.212 31.700 -0.045 0.000 0.879 109 S N 3.431 119.095 115.700 -0.060 0.000 2.465 109 S HA 0.142 4.612 4.470 -0.000 0.000 0.280 109 S C 0.994 175.553 174.600 -0.068 0.000 1.232 109 S CA -0.487 57.667 58.200 -0.077 0.000 1.066 109 S CB -0.599 62.528 63.200 -0.122 0.000 0.929 109 S HN 0.321 nan 8.310 nan 0.000 0.494 110 L N 5.413 126.606 121.223 -0.050 0.000 2.693 110 L HA 0.155 4.495 4.340 -0.000 0.000 0.242 110 L C 2.410 179.269 176.870 -0.018 0.000 1.157 110 L CA 0.062 54.888 54.840 -0.023 0.000 0.929 110 L CB -0.443 41.609 42.059 -0.013 0.000 1.103 110 L HN 0.707 nan 8.230 nan 0.000 0.430 111 R N 0.271 120.721 120.500 -0.084 0.000 2.073 111 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 111 R C 1.044 177.430 176.300 0.144 0.000 1.120 111 R CA 1.427 57.464 56.100 -0.104 0.000 0.967 111 R CB 0.135 30.197 30.300 -0.396 0.000 0.862 111 R HN 0.413 nan 8.270 nan 0.000 0.436 112 Y N -1.355 118.939 120.300 -0.011 0.000 2.641 112 Y HA 0.463 5.013 4.550 -0.000 0.000 0.248 112 Y C 0.206 176.099 175.900 -0.012 0.000 1.170 112 Y CA -0.837 57.257 58.100 -0.011 0.000 1.201 112 Y CB 1.343 39.796 38.460 -0.011 0.000 1.232 112 Y HN 0.115 nan 8.280 nan 0.000 0.537 113 A N -0.345 122.546 122.820 0.119 0.000 2.504 113 A HA 0.716 5.036 4.320 -0.000 0.000 0.285 113 A C 0.227 177.833 177.584 0.037 0.000 1.261 113 A CA -0.266 51.809 52.037 0.062 0.000 0.741 113 A CB 1.294 20.316 19.000 0.036 0.000 1.327 113 A HN -0.011 nan 8.150 nan 0.000 0.441 114 T N -0.231 114.335 114.554 0.020 0.000 3.182 114 T HA 0.563 4.913 4.350 -0.000 0.000 0.244 114 T C 0.586 175.288 174.700 0.003 0.000 0.981 114 T CA 1.302 63.410 62.100 0.012 0.000 1.182 114 T CB -0.252 68.622 68.868 0.011 0.000 1.043 114 T HN 2.572 nan 8.240 nan 0.000 0.424 115 A N 0.906 123.726 122.820 -0.000 0.000 2.431 115 A HA 0.338 4.658 4.320 -0.000 0.000 0.685 115 A C -0.020 177.561 177.584 -0.005 0.000 0.140 115 A CA 0.475 52.508 52.037 -0.006 0.000 0.038 115 A CB -1.667 nan 19.000 nan 0.000 3.966 115 A HN 0.930 nan 8.150 nan 0.000 0.547 116 K N 2.893 123.290 120.400 -0.006 0.000 2.347 116 K HA 0.626 4.946 4.320 -0.000 0.000 0.262 116 K C -0.180 176.416 176.600 -0.006 0.000 1.052 116 K CA 0.124 56.408 56.287 -0.005 0.000 0.946 116 K CB 1.168 33.665 32.500 -0.004 0.000 1.220 116 K HN 1.848 nan 8.250 nan 0.000 0.450 117 V N 2.161 122.072 119.914 -0.005 0.000 2.390 117 V HA 0.221 4.341 4.120 -0.000 0.000 0.260 117 V C 0.919 177.011 176.094 -0.003 0.000 1.043 117 V CA -0.024 62.273 62.300 -0.005 0.000 1.047 117 V CB -0.406 31.415 31.823 -0.004 0.000 1.066 117 V HN 0.909 nan 8.190 nan 0.000 0.481 118 N N 3.593 122.291 118.700 -0.004 0.000 2.425 118 N HA 0.705 5.444 4.740 -0.000 0.000 0.268 118 N C -0.114 175.396 175.510 -0.000 0.000 0.991 118 N CA 0.044 53.093 53.050 -0.002 0.000 0.931 118 N CB 1.306 39.792 38.487 -0.002 0.000 1.130 118 N HN 0.896 nan 8.380 nan 0.000 0.493 119 K N -0.012 120.389 120.400 0.002 0.000 2.295 119 K HA 0.993 5.313 4.320 -0.000 0.000 0.239 119 K C 0.078 176.681 176.600 0.005 0.000 0.991 119 K CA -0.219 56.070 56.287 0.003 0.000 0.845 119 K CB 1.343 33.845 32.500 0.004 0.000 1.197 119 K HN 1.524 nan 8.250 nan 0.000 0.441 120 A N 0.147 122.972 122.820 0.007 0.000 2.306 120 A HA 0.789 5.109 4.320 -0.000 0.000 0.330 120 A C 0.825 178.415 177.584 0.009 0.000 1.146 120 A CA 0.251 52.293 52.037 0.009 0.000 0.827 120 A CB 0.403 19.410 19.000 0.012 0.000 1.178 120 A HN 1.669 nan 8.150 nan 0.000 0.490 121 S N 0.000 115.705 115.700 0.009 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.205 58.200 0.009 0.000 1.107 121 S CB 0.000 63.205 63.200 0.008 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517