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 2iaa_1_B DATA FIRST_RESID 22 DATA SEQUENCE EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS XIGTcHNPHD DATA SEQUENCE GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV NWcMANENST DATA SEQUENCE FHcTTSVLVG LAK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.545 176.600 -0.092 0.000 1.382 22 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 22 E CB 0.000 29.666 29.700 -0.058 0.000 0.812 23 D N 1.722 122.089 120.400 -0.055 0.000 2.358 23 D HA -0.097 4.543 4.640 -0.000 0.000 0.241 23 D C 1.353 177.628 176.300 -0.042 0.000 1.094 23 D CA 0.396 54.371 54.000 -0.042 0.000 0.907 23 D CB 0.079 40.870 40.800 -0.016 0.000 0.893 23 D HN 0.163 nan 8.370 nan 0.000 0.528 24 E N 0.496 120.650 120.200 -0.076 0.000 2.122 24 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 24 E C 2.035 178.518 176.600 -0.196 0.000 0.977 24 E CA 0.923 57.294 56.400 -0.049 0.000 0.820 24 E CB 0.298 29.994 29.700 -0.007 0.000 0.770 24 E HN 0.340 nan 8.360 nan 0.000 0.462 25 V N -0.338 119.306 119.914 -0.450 0.000 2.809 25 V HA -0.021 4.099 4.120 -0.000 0.000 0.256 25 V C 0.998 177.038 176.094 -0.091 0.000 1.080 25 V CA 1.156 63.026 62.300 -0.717 0.000 1.102 25 V CB -0.405 31.029 31.823 -0.648 0.000 0.705 25 V HN 0.096 nan 8.190 nan 0.000 0.475 26 N N 1.509 120.179 118.700 -0.049 0.000 2.346 26 N HA 0.206 4.946 4.740 -0.000 0.000 0.225 26 N C 0.174 175.721 175.510 0.062 0.000 1.144 26 N CA 0.565 53.626 53.050 0.019 0.000 0.837 26 N CB 0.552 39.034 38.487 -0.009 0.000 1.069 26 N HN 0.602 nan 8.380 nan 0.000 0.487 27 S N -0.858 114.920 115.700 0.130 0.000 2.513 27 S HA 0.226 4.696 4.470 -0.000 0.000 0.299 27 S C 1.212 175.961 174.600 0.248 0.000 1.087 27 S CA -0.645 57.646 58.200 0.152 0.000 1.012 27 S CB 0.858 64.144 63.200 0.143 0.000 1.044 27 S HN 0.285 nan 8.310 nan 0.000 0.485 28 c N 2.500 121.201 118.600 0.169 0.000 2.422 28 c HA 0.010 4.580 4.570 -0.000 0.000 0.286 28 c C 1.743 175.957 174.090 0.206 0.000 1.412 28 c CA 0.366 56.798 56.329 0.171 0.000 1.786 28 c CB -1.141 41.419 42.510 0.083 0.000 1.835 28 c HN 0.810 nan 8.230 nan 0.000 0.533 29 D N -1.040 119.476 120.400 0.194 0.000 2.347 29 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 29 D C 0.581 177.011 176.300 0.217 0.000 0.985 29 D CA 0.073 54.177 54.000 0.174 0.000 0.879 29 D CB -0.294 40.590 40.800 0.140 0.000 0.919 29 D HN 0.652 nan 8.370 nan 0.000 0.526 30 Y N 2.422 122.787 120.300 0.108 0.000 2.810 30 Y HA -0.178 4.372 4.550 -0.000 0.000 0.332 30 Y C 1.824 177.688 175.900 -0.060 0.000 1.243 30 Y CA -0.711 57.392 58.100 0.005 0.000 1.537 30 Y CB 0.531 38.893 38.460 -0.163 0.000 1.265 30 Y HN 0.111 nan 8.280 nan 0.000 0.572 31 W N 6.222 127.213 121.300 -0.516 0.000 2.331 31 W HA -0.233 4.427 4.660 -0.000 0.000 0.291 31 W C 0.761 177.026 176.519 -0.424 0.000 1.214 31 W CA 1.560 58.660 57.345 -0.409 0.000 1.228 31 W CB -0.533 28.721 29.460 -0.342 0.000 1.135 31 W HN 0.630 nan 8.180 nan 0.000 0.537 32 R N -0.129 119.331 120.500 -1.733 0.000 2.235 32 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 32 R C 1.155 177.250 176.300 -0.341 0.000 1.059 32 R CA 0.969 56.310 56.100 -1.265 0.000 0.997 32 R CB -0.506 28.983 30.300 -1.353 0.000 0.884 32 R HN 0.278 nan 8.270 nan 0.000 0.462 33 H N -0.231 118.787 119.070 -0.087 0.000 2.567 33 H HA 0.045 4.601 4.556 -0.000 0.000 0.294 33 H C 1.832 177.190 175.328 0.051 0.000 1.050 33 H CA -0.500 55.610 56.048 0.103 0.000 1.168 33 H CB -0.514 29.313 29.762 0.108 0.000 1.422 33 H HN 0.327 nan 8.280 nan 0.000 0.562 34 c N -0.353 118.345 118.600 0.163 0.000 2.409 34 c HA 0.238 4.808 4.570 -0.000 0.000 0.288 34 c C 1.891 175.993 174.090 0.021 0.000 1.395 34 c CA 0.544 56.940 56.329 0.111 0.000 1.792 34 c CB -0.940 41.660 42.510 0.150 0.000 1.847 34 c HN 0.498 nan 8.230 nan 0.000 0.534 35 A N -0.116 122.635 122.820 -0.115 0.000 2.616 35 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 35 A C 0.073 177.229 177.584 -0.713 0.000 1.091 35 A CA -0.055 51.770 52.037 -0.353 0.000 0.971 35 A CB -0.038 18.821 19.000 -0.235 0.000 1.222 35 A HN 0.338 nan 8.150 nan 0.000 0.521 36 V N 1.358 120.952 119.914 -0.534 0.000 2.488 36 V HA 0.285 4.405 4.120 -0.000 0.000 0.277 36 V C -0.478 175.445 176.094 -0.285 0.000 1.046 36 V CA 0.035 62.068 62.300 -0.444 0.000 0.986 36 V CB 1.328 33.025 31.823 -0.210 0.000 0.989 36 V HN 0.492 nan 8.190 nan 0.000 0.475 37 D N 3.544 123.773 120.400 -0.285 0.000 2.408 37 D HA 0.630 5.270 4.640 -0.000 0.000 0.261 37 D C 0.125 176.234 176.300 -0.318 0.000 1.190 37 D CA 0.697 54.529 54.000 -0.280 0.000 0.910 37 D CB 0.802 41.426 40.800 -0.292 0.000 1.097 37 D HN 0.781 nan 8.370 nan 0.000 0.522 38 G N 1.260 109.867 108.800 -0.321 0.000 2.455 38 G HA2 0.205 4.165 3.960 -0.000 0.000 0.223 38 G HA3 0.205 4.165 3.960 -0.000 0.000 0.223 38 G C -1.522 173.080 174.900 -0.497 0.000 1.226 38 G CA -0.867 44.016 45.100 -0.361 0.000 0.948 38 G HN 0.172 nan 8.290 nan 0.000 0.478 39 F N 0.945 120.994 119.950 0.166 0.000 2.469 39 F HA 0.631 5.158 4.527 -0.000 0.000 0.332 39 F C 0.674 176.428 175.800 -0.077 0.000 1.103 39 F CA -0.871 57.117 58.000 -0.020 0.000 0.979 39 F CB 1.901 40.834 39.000 -0.112 0.000 1.137 39 F HN 0.198 nan 8.300 nan 0.000 0.463 40 L N 2.902 124.149 121.223 0.040 0.000 2.500 40 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 40 L C 0.818 177.666 176.870 -0.036 0.000 1.149 40 L CA -0.369 54.424 54.840 -0.078 0.000 0.897 40 L CB 0.245 42.204 42.059 -0.167 0.000 1.178 40 L HN 0.939 nan 8.230 nan 0.000 0.473 41 c N 0.676 119.262 118.600 -0.023 0.000 2.410 41 c HA -0.167 4.403 4.570 -0.000 0.000 0.281 41 c C 2.810 176.889 174.090 -0.019 0.000 1.318 41 c CA 1.249 57.563 56.329 -0.025 0.000 1.776 41 c CB -0.964 41.555 42.510 0.016 0.000 1.942 41 c HN 1.036 nan 8.230 nan 0.000 0.508 42 S N -1.057 114.636 115.700 -0.013 0.000 2.469 42 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 42 S C 1.202 175.789 174.600 -0.022 0.000 0.998 42 S CA 1.584 59.777 58.200 -0.011 0.000 0.957 42 S CB -0.702 62.498 63.200 -0.000 0.000 0.764 42 S HN 0.720 nan 8.310 nan 0.000 0.514 43 c N 0.145 118.727 118.600 -0.030 0.000 2.906 43 c HA 0.418 4.988 4.570 -0.000 0.000 0.274 43 c C 1.571 175.632 174.090 -0.048 0.000 1.257 43 c CA -0.730 55.579 56.329 -0.032 0.000 1.695 43 c CB -1.407 41.089 42.510 -0.024 0.000 1.958 43 c HN 0.683 nan 8.230 nan 0.000 0.619 44 c N 0.917 119.482 118.600 -0.057 0.000 2.778 44 c HA 0.513 5.083 4.570 -0.000 0.000 0.294 44 c C 1.890 175.974 174.090 -0.009 0.000 1.331 44 c CA 0.508 56.793 56.329 -0.072 0.000 1.741 44 c CB -1.561 40.842 42.510 -0.179 0.000 2.106 44 c HN 0.802 nan 8.230 nan 0.000 0.603 45 G N 0.456 109.251 108.800 -0.008 0.000 2.179 45 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.220 45 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.220 45 G C 0.323 175.228 174.900 0.008 0.000 0.990 45 G CA 0.086 45.189 45.100 0.004 0.000 0.646 45 G HN 0.772 nan 8.290 nan 0.000 0.517 46 G N -1.115 107.690 108.800 0.008 0.000 3.122 46 G HA2 0.947 4.907 3.960 -0.000 0.000 0.180 46 G HA3 0.947 4.907 3.960 -0.000 0.000 0.180 46 G C 0.123 175.024 174.900 0.003 0.000 1.279 46 G CA 0.910 46.016 45.100 0.011 0.000 0.987 46 G HN 1.474 nan 8.290 nan 0.000 0.589 47 T N -4.819 109.740 114.554 0.009 0.000 2.696 47 T HA 0.451 4.801 4.350 -0.000 0.000 0.291 47 T C 1.443 176.158 174.700 0.026 0.000 1.095 47 T CA 0.770 62.874 62.100 0.006 0.000 1.026 47 T CB 0.969 69.836 68.868 -0.002 0.000 1.390 47 T HN 0.915 nan 8.240 nan 0.000 0.513 48 T N -1.559 113.016 114.554 0.036 0.000 3.007 48 T HA -0.002 4.348 4.350 -0.000 0.000 0.270 48 T C 1.532 176.260 174.700 0.046 0.000 1.107 48 T CA 1.622 63.767 62.100 0.074 0.000 1.118 48 T CB -1.009 67.916 68.868 0.096 0.000 0.889 48 T HN 0.998 nan 8.240 nan 0.000 0.506 49 T N -0.867 113.699 114.554 0.020 0.000 3.091 49 T HA 0.314 4.664 4.350 -0.000 0.000 0.277 49 T C 0.422 175.122 174.700 -0.000 0.000 0.996 49 T CA 0.016 62.119 62.100 0.005 0.000 0.897 49 T CB 0.195 69.056 68.868 -0.011 0.000 1.109 49 T HN 0.574 nan 8.240 nan 0.000 0.534 50 T N -0.469 114.091 114.554 0.009 0.000 2.886 50 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 50 T C -0.193 174.520 174.700 0.021 0.000 1.012 50 T CA -0.702 61.402 62.100 0.007 0.000 0.982 50 T CB 0.880 69.749 68.868 0.001 0.000 1.018 50 T HN 0.206 nan 8.240 nan 0.000 0.451 51 c N 4.272 122.887 118.600 0.025 0.000 2.601 51 c HA 0.460 5.030 4.570 -0.000 0.000 0.409 51 c C -1.762 172.351 174.090 0.038 0.000 1.293 51 c CA -0.633 55.723 56.329 0.044 0.000 2.101 51 c CB -0.171 42.365 42.510 0.043 0.000 2.639 51 c HN 0.718 nan 8.230 nan 0.000 0.592 52 P HA 0.142 nan 4.420 nan 0.000 0.268 52 P C -2.503 174.805 177.300 0.014 0.000 1.208 52 P CA -0.566 62.567 63.100 0.055 0.000 0.777 52 P CB -0.198 31.584 31.700 0.137 0.000 0.875 53 P HA 0.000 nan 4.420 nan 0.000 0.260 53 P C 0.936 178.207 177.300 -0.049 0.000 1.172 53 P CA 1.604 64.691 63.100 -0.021 0.000 0.760 53 P CB -0.122 31.567 31.700 -0.019 0.000 0.773 54 G N 1.965 110.735 108.800 -0.050 0.000 2.176 54 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 54 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 54 G C 0.195 175.035 174.900 -0.099 0.000 0.979 54 G CA 0.232 45.289 45.100 -0.071 0.000 0.641 54 G HN 0.769 nan 8.290 nan 0.000 0.530 55 S N -0.257 115.387 115.700 -0.093 0.000 2.549 55 S HA 0.771 5.241 4.470 -0.000 0.000 0.297 55 S C -0.250 174.339 174.600 -0.019 0.000 1.115 55 S CA 0.067 58.211 58.200 -0.093 0.000 1.059 55 S CB 2.310 65.451 63.200 -0.099 0.000 1.046 55 S HN 0.544 nan 8.310 nan 0.000 0.506 56 T N 3.749 118.306 114.554 0.004 0.000 2.767 56 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 56 T C -2.727 172.011 174.700 0.063 0.000 0.973 56 T CA -1.324 60.793 62.100 0.029 0.000 0.996 56 T CB 1.105 69.992 68.868 0.031 0.000 0.927 56 T HN 0.419 nan 8.240 nan 0.000 0.456 57 P HA 0.142 nan 4.420 nan 0.000 0.268 57 P C -0.275 177.093 177.300 0.113 0.000 1.205 57 P CA -0.373 62.771 63.100 0.073 0.000 0.771 57 P CB 0.384 32.090 31.700 0.010 0.000 0.858 58 S N 3.470 119.284 115.700 0.191 0.000 2.537 58 S HA 0.350 4.820 4.470 -0.000 0.000 0.275 58 S C -1.555 173.208 174.600 0.272 0.000 1.272 58 S CA -1.143 57.202 58.200 0.241 0.000 1.050 58 S CB 0.809 64.197 63.200 0.314 0.000 0.961 58 S HN 0.346 nan 8.310 nan 0.000 0.496 59 P HA 0.093 nan 4.420 nan 0.000 0.222 59 P C 0.677 178.136 177.300 0.265 0.000 1.153 59 P CA 0.500 63.714 63.100 0.191 0.000 0.798 59 P CB -0.174 31.606 31.700 0.135 0.000 0.796 60 I N -2.569 118.157 120.570 0.259 0.000 3.076 60 I HA 0.697 4.867 4.170 -0.000 0.000 0.313 60 I C -0.098 175.965 176.117 -0.089 0.000 1.053 60 I CA -1.110 60.275 61.300 0.142 0.000 1.048 60 I CB 1.988 40.179 38.000 0.318 0.000 1.264 60 I HN -0.105 nan 8.210 nan 0.000 0.498 64 G N 1.443 110.374 108.800 0.218 0.000 2.612 64 G HA2 0.697 4.657 3.960 -0.000 0.000 0.298 64 G HA3 0.697 4.657 3.960 -0.000 0.000 0.298 64 G C -1.421 173.583 174.900 0.173 0.000 1.336 64 G CA -0.447 44.803 45.100 0.249 0.000 0.953 64 G HN 0.386 nan 8.290 nan 0.000 0.482 65 T N 0.823 115.470 114.554 0.155 0.000 2.770 65 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 65 T C -0.361 174.456 174.700 0.196 0.000 0.997 65 T CA -0.132 62.059 62.100 0.152 0.000 0.949 65 T CB 0.201 69.134 68.868 0.108 0.000 0.941 65 T HN 0.573 nan 8.240 nan 0.000 0.457 66 c N 3.000 121.763 118.600 0.272 0.000 2.411 66 c HA 0.489 5.059 4.570 -0.000 0.000 0.330 66 c C 0.373 174.714 174.090 0.419 0.000 1.224 66 c CA -0.988 55.551 56.329 0.349 0.000 1.770 66 c CB 0.023 42.761 42.510 0.381 0.000 2.297 66 c HN 0.932 nan 8.230 nan 0.000 0.507 67 H N 2.473 121.676 119.070 0.221 0.000 2.562 67 H HA 0.277 4.833 4.556 -0.000 0.000 0.314 67 H C 0.141 175.433 175.328 -0.060 0.000 1.079 67 H CA 0.334 56.423 56.048 0.069 0.000 1.349 67 H CB 0.479 30.247 29.762 0.010 0.000 1.432 67 H HN 0.642 nan 8.280 nan 0.000 0.479 68 N N 6.996 125.194 118.700 -0.837 0.000 2.437 68 N HA 0.081 4.821 4.740 -0.000 0.000 0.243 68 N C -1.930 172.978 175.510 -1.004 0.000 1.041 68 N CA -2.216 50.022 53.050 -1.354 0.000 0.940 68 N CB 1.234 38.822 38.487 -1.499 0.000 1.133 68 N HN 0.516 nan 8.380 nan 0.000 0.506 69 P HA -0.105 nan 4.420 nan 0.000 0.223 69 P C 0.367 177.402 177.300 -0.442 0.000 1.151 69 P CA 1.250 64.076 63.100 -0.457 0.000 0.787 69 P CB 0.337 31.834 31.700 -0.340 0.000 0.788 70 H N 0.921 119.802 119.070 -0.315 0.000 2.363 70 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 70 H C 1.498 176.719 175.328 -0.179 0.000 1.074 70 H CA 1.765 57.693 56.048 -0.200 0.000 1.354 70 H CB -0.174 29.478 29.762 -0.184 0.000 1.397 70 H HN 0.280 nan 8.280 nan 0.000 0.516 71 D N -1.238 119.079 120.400 -0.139 0.000 2.433 71 D HA 0.103 4.743 4.640 -0.000 0.000 0.211 71 D C 1.477 177.687 176.300 -0.150 0.000 1.114 71 D CA 0.484 54.422 54.000 -0.103 0.000 0.837 71 D CB -0.012 40.753 40.800 -0.059 0.000 0.984 71 D HN 0.378 nan 8.370 nan 0.000 0.505 72 G N 0.716 109.359 108.800 -0.262 0.000 2.203 72 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 72 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 72 G C 0.038 174.808 174.900 -0.217 0.000 1.012 72 G CA 0.629 45.595 45.100 -0.224 0.000 0.749 72 G HN 0.494 nan 8.290 nan 0.000 0.512 73 K N 0.052 120.236 120.400 -0.361 0.000 2.221 73 K HA 0.517 4.837 4.320 -0.000 0.000 0.243 73 K C -0.920 175.461 176.600 -0.365 0.000 0.968 73 K CA -1.008 55.091 56.287 -0.315 0.000 0.846 73 K CB 1.293 33.559 32.500 -0.390 0.000 1.141 73 K HN 0.044 nan 8.250 nan 0.000 0.434 74 D N 1.434 121.674 120.400 -0.267 0.000 2.198 74 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 74 D C -0.819 175.333 176.300 -0.247 0.000 1.079 74 D CA -0.001 53.940 54.000 -0.099 0.000 0.854 74 D CB 0.844 41.661 40.800 0.028 0.000 1.148 74 D HN 0.282 nan 8.370 nan 0.000 0.456 75 Y N 0.371 120.742 120.300 0.118 0.000 2.524 75 Y HA 0.377 4.927 4.550 -0.000 0.000 0.344 75 Y C -0.023 175.953 175.900 0.126 0.000 1.012 75 Y CA -1.246 56.943 58.100 0.148 0.000 1.068 75 Y CB 1.550 40.179 38.460 0.282 0.000 1.249 75 Y HN 0.183 nan 8.280 nan 0.000 0.468 76 L N 3.960 125.322 121.223 0.233 0.000 2.265 76 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 76 L C -1.228 175.669 176.870 0.045 0.000 1.058 76 L CA -0.182 54.725 54.840 0.111 0.000 0.809 76 L CB 0.019 42.115 42.059 0.061 0.000 1.179 76 L HN 0.368 nan 8.230 nan 0.000 0.429 77 I N 3.711 124.250 120.570 -0.051 0.000 2.404 77 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 77 I C 0.045 175.894 176.117 -0.446 0.000 0.992 77 I CA -0.391 60.736 61.300 -0.289 0.000 1.149 77 I CB 1.523 39.252 38.000 -0.452 0.000 1.315 77 I HN 0.543 nan 8.210 nan 0.000 0.446 78 S N 5.986 121.428 115.700 -0.430 0.000 2.438 78 S HA 0.474 4.944 4.470 -0.000 0.000 0.316 78 S C -0.886 173.423 174.600 -0.485 0.000 1.084 78 S CA -0.349 57.623 58.200 -0.380 0.000 1.107 78 S CB 0.091 63.194 63.200 -0.162 0.000 0.981 78 S HN 0.321 nan 8.310 nan 0.000 0.466 79 Y N 5.375 125.550 120.300 -0.208 0.000 2.802 79 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 79 Y C 1.144 176.943 175.900 -0.169 0.000 1.193 79 Y CA -0.673 57.354 58.100 -0.121 0.000 1.427 79 Y CB 0.019 38.434 38.460 -0.076 0.000 1.357 79 Y HN 0.590 nan 8.280 nan 0.000 0.501 80 H N 1.609 120.729 119.070 0.082 0.000 2.562 80 H HA 0.138 4.694 4.556 -0.000 0.000 0.352 80 H C -0.420 175.025 175.328 0.196 0.000 1.125 80 H CA -0.086 56.025 56.048 0.106 0.000 1.379 80 H CB 1.148 30.944 29.762 0.056 0.000 1.464 80 H HN 0.518 nan 8.280 nan 0.000 0.563 81 D N 0.895 121.513 120.400 0.363 0.000 2.387 81 D HA 0.224 4.864 4.640 -0.000 0.000 0.255 81 D C -0.257 176.207 176.300 0.274 0.000 1.081 81 D CA -0.221 54.008 54.000 0.382 0.000 0.994 81 D CB 1.486 42.600 40.800 0.523 0.000 1.127 81 D HN 0.388 nan 8.370 nan 0.000 0.513 82 c N 1.195 119.916 118.600 0.201 0.000 2.322 82 c HA 0.613 5.183 4.570 -0.000 0.000 0.324 82 c C 0.247 174.416 174.090 0.131 0.000 1.284 82 c CA -0.657 55.758 56.329 0.143 0.000 1.606 82 c CB -0.165 42.423 42.510 0.131 0.000 2.251 82 c HN 0.573 nan 8.230 nan 0.000 0.502 83 c N 0.799 119.467 118.600 0.113 0.000 2.822 83 c HA 0.938 5.508 4.570 -0.000 0.000 0.341 83 c C 1.239 175.346 174.090 0.029 0.000 1.301 83 c CA 0.449 56.839 56.329 0.101 0.000 1.706 83 c CB 0.696 43.291 42.510 0.142 0.000 2.178 83 c HN 1.257 nan 8.230 nan 0.000 0.481 84 G N 0.714 109.530 108.800 0.027 0.000 2.157 84 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 84 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 84 G C -0.391 174.468 174.900 -0.069 0.000 0.982 84 G CA 0.328 45.421 45.100 -0.012 0.000 0.650 84 G HN 0.757 nan 8.290 nan 0.000 0.527 85 K N 0.405 120.745 120.400 -0.101 0.000 2.502 85 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 85 K C 0.482 177.062 176.600 -0.033 0.000 0.938 85 K CA -0.268 55.915 56.287 -0.173 0.000 0.819 85 K CB 1.795 33.979 32.500 -0.526 0.000 1.333 85 K HN 0.270 nan 8.250 nan 0.000 0.434 86 T N -0.967 113.588 114.554 0.002 0.000 2.802 86 T HA 0.266 4.616 4.350 -0.000 0.000 0.305 86 T C 0.606 175.370 174.700 0.107 0.000 1.053 86 T CA -0.775 61.360 62.100 0.058 0.000 1.058 86 T CB 0.640 69.523 68.868 0.025 0.000 0.988 86 T HN 0.628 nan 8.240 nan 0.000 0.539 87 A N 0.602 123.453 122.820 0.052 0.000 2.583 87 A HA 0.068 4.388 4.320 -0.000 0.000 0.249 87 A C 1.885 179.250 177.584 -0.366 0.000 1.035 87 A CA 0.074 52.057 52.037 -0.091 0.000 0.777 87 A CB -1.044 17.975 19.000 0.031 0.000 0.942 87 A HN 1.236 nan 8.150 nan 0.000 0.516 88 c N 2.731 120.917 118.600 -0.690 0.000 2.429 88 c HA 0.212 4.782 4.570 -0.000 0.000 0.277 88 c C 2.277 175.904 174.090 -0.771 0.000 1.262 88 c CA 1.578 57.489 56.329 -0.696 0.000 1.733 88 c CB -1.591 40.417 42.510 -0.838 0.000 2.010 88 c HN 2.290 nan 8.230 nan 0.000 0.483 89 G N 0.359 108.220 108.800 -1.566 0.000 2.179 89 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 89 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 89 G C 0.165 174.774 174.900 -0.485 0.000 0.977 89 G CA 0.533 44.986 45.100 -1.079 0.000 0.641 89 G HN 0.728 nan 8.290 nan 0.000 0.533 90 R N -1.361 118.909 120.500 -0.384 0.000 2.532 90 R HA 0.592 4.932 4.340 -0.000 0.000 0.295 90 R C 0.930 177.292 176.300 0.104 0.000 0.968 90 R CA -0.098 55.955 56.100 -0.078 0.000 0.916 90 R CB 1.150 31.388 30.300 -0.103 0.000 1.124 90 R HN 0.628 nan 8.270 nan 0.000 0.463 91 c N 2.148 120.807 118.600 0.097 0.000 3.727 91 c HA -0.140 4.430 4.570 -0.000 0.000 0.293 91 c C 0.618 174.800 174.090 0.153 0.000 1.339 91 c CA 0.455 56.841 56.329 0.095 0.000 2.150 91 c CB -2.364 40.170 42.510 0.040 0.000 1.383 91 c HN 0.784 nan 8.230 nan 0.000 0.614 92 Q N -0.006 119.921 119.800 0.212 0.000 2.313 92 Q HA 0.471 4.811 4.340 -0.000 0.000 0.266 92 Q C -0.018 175.968 176.000 -0.023 0.000 0.989 92 Q CA 0.259 56.120 55.803 0.096 0.000 0.890 92 Q CB 0.536 29.355 28.738 0.136 0.000 1.200 92 Q HN 0.814 nan 8.270 nan 0.000 0.396 93 c N 3.379 121.912 118.600 -0.112 0.000 2.889 93 c HA 0.536 5.106 4.570 -0.000 0.000 0.307 93 c C -0.228 173.781 174.090 -0.134 0.000 1.251 93 c CA -0.840 55.436 56.329 -0.088 0.000 1.593 93 c CB 1.622 44.089 42.510 -0.072 0.000 2.104 93 c HN 1.023 nan 8.230 nan 0.000 0.476 94 N N 0.437 119.077 118.700 -0.099 0.000 2.673 94 N HA 0.225 4.965 4.740 -0.000 0.000 0.265 94 N C -0.999 174.459 175.510 -0.086 0.000 1.709 94 N CA 0.070 53.050 53.050 -0.117 0.000 0.792 94 N CB 0.578 39.001 38.487 -0.106 0.000 1.286 94 N HN 0.724 nan 8.380 nan 0.000 0.506 95 T N 0.612 115.114 114.554 -0.087 0.000 2.882 95 T HA 0.302 4.652 4.350 -0.000 0.000 0.287 95 T C 0.521 175.174 174.700 -0.079 0.000 0.992 95 T CA -0.360 61.707 62.100 -0.055 0.000 1.076 95 T CB 1.553 70.411 68.868 -0.018 0.000 0.961 95 T HN 0.173 nan 8.240 nan 0.000 0.490 96 Q N 0.931 120.705 119.800 -0.044 0.000 2.135 96 Q HA 0.149 4.489 4.340 -0.000 0.000 0.231 96 Q C -0.062 175.931 176.000 -0.010 0.000 0.817 96 Q CA -0.146 55.632 55.803 -0.041 0.000 1.073 96 Q CB 0.495 29.213 28.738 -0.034 0.000 1.176 96 Q HN 0.604 nan 8.270 nan 0.000 0.478 97 T N 2.481 117.040 114.554 0.009 0.000 2.831 97 T HA 0.028 4.378 4.350 -0.000 0.000 0.291 97 T C 0.839 175.566 174.700 0.045 0.000 0.981 97 T CA 0.179 62.301 62.100 0.037 0.000 1.174 97 T CB 0.296 69.204 68.868 0.068 0.000 0.929 97 T HN 0.232 nan 8.240 nan 0.000 0.532 98 R N 0.156 120.680 120.500 0.041 0.000 3.994 98 R HA -0.133 4.207 4.340 -0.000 0.000 0.403 98 R C 0.277 176.601 176.300 0.040 0.000 1.126 98 R CA 0.708 56.836 56.100 0.046 0.000 1.143 98 R CB -1.360 28.981 30.300 0.068 0.000 1.695 98 R HN 0.775 nan 8.270 nan 0.000 0.555 99 E N 1.716 121.930 120.200 0.023 0.000 2.373 99 E HA 0.180 4.530 4.350 -0.000 0.000 0.267 99 E C -0.122 176.485 176.600 0.013 0.000 1.032 99 E CA 0.145 56.556 56.400 0.018 0.000 0.889 99 E CB 0.601 30.296 29.700 -0.008 0.000 0.984 99 E HN 0.004 nan 8.360 nan 0.000 0.425 100 R N 3.266 123.769 120.500 0.006 0.000 2.867 100 R HA 0.504 4.844 4.340 -0.000 0.000 0.268 100 R C -2.319 173.860 176.300 -0.201 0.000 1.014 100 R CA -2.244 53.807 56.100 -0.082 0.000 0.946 100 R CB 0.731 30.983 30.300 -0.080 0.000 1.208 100 R HN 0.408 nan 8.270 nan 0.000 0.477 101 P HA 0.036 nan 4.420 nan 0.000 0.272 101 P C 0.831 177.554 177.300 -0.961 0.000 1.254 101 P CA 0.082 62.696 63.100 -0.811 0.000 0.795 101 P CB 0.352 31.535 31.700 -0.863 0.000 1.022 102 G N 0.002 108.208 108.800 -0.990 0.000 2.499 102 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 102 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 102 G C 0.885 175.753 174.900 -0.052 0.000 1.109 102 G CA 0.765 45.642 45.100 -0.371 0.000 0.749 102 G HN 0.660 nan 8.290 nan 0.000 0.568 103 Y N -0.737 119.540 120.300 -0.037 0.000 2.578 103 Y HA 0.384 4.934 4.550 -0.000 0.000 0.297 103 Y C 0.994 176.929 175.900 0.057 0.000 1.176 103 Y CA -0.212 57.891 58.100 0.005 0.000 1.315 103 Y CB -0.046 38.404 38.460 -0.016 0.000 1.031 103 Y HN 0.219 nan 8.280 nan 0.000 0.524 104 E N -0.050 120.148 120.200 -0.003 0.000 4.052 104 E HA 0.097 4.447 4.350 -0.000 0.000 0.219 104 E C -0.009 176.663 176.600 0.120 0.000 1.166 104 E CA -0.393 56.066 56.400 0.099 0.000 1.338 104 E CB -0.274 29.441 29.700 0.025 0.000 1.212 104 E HN 0.246 nan 8.360 nan 0.000 0.432 105 F N 0.425 120.351 119.950 -0.039 0.000 2.082 105 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 105 F C 1.287 177.077 175.800 -0.016 0.000 1.091 105 F CA 1.817 59.759 58.000 -0.097 0.000 1.230 105 F CB -0.116 38.713 39.000 -0.286 0.000 0.983 105 F HN 0.300 nan 8.300 nan 0.000 0.485 106 F N -0.588 119.511 119.950 0.249 0.000 2.816 106 F HA 0.033 4.560 4.527 -0.000 0.000 0.302 106 F C 1.461 177.247 175.800 -0.022 0.000 1.178 106 F CA 0.348 58.365 58.000 0.029 0.000 1.421 106 F CB -0.381 38.595 39.000 -0.040 0.000 1.114 106 F HN -0.065 nan 8.300 nan 0.000 0.573 107 L N -1.456 119.856 121.223 0.148 0.000 2.906 107 L HA 0.157 4.496 4.340 -0.000 0.000 0.255 107 L C 0.321 177.257 176.870 0.111 0.000 1.166 107 L CA 0.003 54.906 54.840 0.106 0.000 0.977 107 L CB -0.050 42.063 42.059 0.089 0.000 1.313 107 L HN 0.134 nan 8.230 nan 0.000 0.549 108 H N 1.634 120.689 119.070 -0.026 0.000 2.517 108 H HA 0.148 4.704 4.556 -0.000 0.000 0.317 108 H C 0.044 175.361 175.328 -0.017 0.000 1.080 108 H CA -0.374 55.619 56.048 -0.091 0.000 1.301 108 H CB 1.275 30.909 29.762 -0.214 0.000 1.425 108 H HN 0.167 nan 8.280 nan 0.000 0.471 109 N N 3.102 121.624 118.700 -0.295 0.000 2.234 109 N HA -0.027 4.713 4.740 -0.000 0.000 0.227 109 N C -0.674 174.506 175.510 -0.551 0.000 1.151 109 N CA -0.349 52.512 53.050 -0.315 0.000 0.865 109 N CB 0.392 38.756 38.487 -0.205 0.000 1.066 109 N HN 0.467 nan 8.380 nan 0.000 0.515 110 D N 0.398 120.207 120.400 -0.985 0.000 2.358 110 D HA 0.087 4.726 4.640 -0.000 0.000 0.224 110 D C 0.211 176.137 176.300 -0.623 0.000 1.123 110 D CA 0.106 53.693 54.000 -0.688 0.000 0.833 110 D CB 0.880 41.417 40.800 -0.437 0.000 0.946 110 D HN 0.322 nan 8.370 nan 0.000 0.505 111 V N -1.660 117.791 119.914 -0.770 0.000 3.001 111 V HA 0.508 4.628 4.120 -0.000 0.000 0.314 111 V C -0.099 175.527 176.094 -0.781 0.000 1.099 111 V CA -1.334 60.553 62.300 -0.689 0.000 0.989 111 V CB 2.071 33.420 31.823 -0.790 0.000 1.040 111 V HN -0.219 nan 8.190 nan 0.000 0.434 112 N N 1.945 120.294 118.700 -0.585 0.000 2.399 112 N HA 0.202 4.942 4.740 -0.000 0.000 0.259 112 N C -0.065 175.190 175.510 -0.425 0.000 1.160 112 N CA -0.269 52.511 53.050 -0.449 0.000 0.946 112 N CB 0.229 38.574 38.487 -0.235 0.000 1.156 112 N HN 0.879 nan 8.380 nan 0.000 0.489 113 W N 2.464 123.699 121.300 -0.109 0.000 3.216 113 W HA 0.097 4.757 4.660 -0.000 0.000 0.247 113 W C 1.043 177.612 176.519 0.084 0.000 1.326 113 W CA -0.512 56.822 57.345 -0.019 0.000 1.564 113 W CB 0.169 29.610 29.460 -0.031 0.000 1.113 113 W HN 0.571 nan 8.180 nan 0.000 0.722 114 c N 0.341 119.074 118.600 0.221 0.000 2.906 114 c HA 0.009 4.579 4.570 -0.000 0.000 0.274 114 c C 2.729 176.911 174.090 0.154 0.000 1.257 114 c CA -0.008 56.458 56.329 0.228 0.000 1.695 114 c CB -1.312 41.349 42.510 0.251 0.000 1.958 114 c HN 0.543 nan 8.230 nan 0.000 0.619 115 M N 0.674 120.328 119.600 0.091 0.000 2.255 115 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 115 M C 1.536 177.894 176.300 0.097 0.000 1.071 115 M CA 2.574 57.908 55.300 0.056 0.000 1.074 115 M CB -0.426 32.166 32.600 -0.013 0.000 1.384 115 M HN 0.228 nan 8.290 nan 0.000 0.415 116 A N 0.199 123.107 122.820 0.147 0.000 2.470 116 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 116 A C 0.270 177.929 177.584 0.125 0.000 1.245 116 A CA -0.597 51.524 52.037 0.140 0.000 0.932 116 A CB -0.248 18.860 19.000 0.180 0.000 1.037 116 A HN 0.573 nan 8.150 nan 0.000 0.522 117 N N -0.030 118.745 118.700 0.125 0.000 2.424 117 N HA 0.022 4.762 4.740 -0.000 0.000 0.257 117 N C 0.808 176.366 175.510 0.080 0.000 1.250 117 N CA -0.008 53.106 53.050 0.108 0.000 0.946 117 N CB 0.730 39.288 38.487 0.119 0.000 1.175 117 N HN 0.465 nan 8.380 nan 0.000 0.477 118 E N 0.456 120.696 120.200 0.066 0.000 2.097 118 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 118 E C 0.078 176.706 176.600 0.047 0.000 1.000 118 E CA 1.161 57.590 56.400 0.049 0.000 0.804 118 E CB 0.197 29.920 29.700 0.039 0.000 0.740 118 E HN 0.409 nan 8.360 nan 0.000 0.454 119 N N -0.650 118.081 118.700 0.052 0.000 2.461 119 N HA 0.024 4.764 4.740 -0.000 0.000 0.284 119 N C -0.352 175.200 175.510 0.071 0.000 1.049 119 N CA 0.060 53.141 53.050 0.050 0.000 0.889 119 N CB 1.734 40.242 38.487 0.035 0.000 1.365 119 N HN 0.003 nan 8.380 nan 0.000 0.499 120 S N 1.089 116.834 115.700 0.075 0.000 2.650 120 S HA 0.012 4.482 4.470 -0.000 0.000 0.219 120 S C 0.493 175.166 174.600 0.122 0.000 0.960 120 S CA -0.106 58.151 58.200 0.096 0.000 0.925 120 S CB -0.428 62.816 63.200 0.073 0.000 0.775 120 S HN 0.483 nan 8.310 nan 0.000 0.525 121 T N 3.817 118.437 114.554 0.109 0.000 2.853 121 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 121 T C -0.464 174.356 174.700 0.200 0.000 0.978 121 T CA -0.162 62.017 62.100 0.133 0.000 1.152 121 T CB -0.168 68.750 68.868 0.083 0.000 0.914 121 T HN 0.377 nan 8.240 nan 0.000 0.539 122 F N 3.698 123.707 119.950 0.099 0.000 2.438 122 F HA 0.314 4.841 4.527 -0.000 0.000 0.356 122 F C 0.918 176.848 175.800 0.216 0.000 1.099 122 F CA -0.519 57.564 58.000 0.138 0.000 1.185 122 F CB 0.735 39.797 39.000 0.103 0.000 1.115 122 F HN 0.717 nan 8.300 nan 0.000 0.526 123 H N 4.805 123.468 119.070 -0.679 0.000 2.348 123 H HA 0.304 4.860 4.556 -0.000 0.000 0.306 123 H C -0.132 174.737 175.328 -0.766 0.000 1.034 123 H CA 1.179 56.894 56.048 -0.555 0.000 1.395 123 H CB 0.413 30.018 29.762 -0.263 0.000 1.495 123 H HN 0.696 nan 8.280 nan 0.000 0.616 124 c N -1.311 116.803 118.600 -0.811 0.000 3.320 124 c HA 0.743 5.313 4.570 -0.000 0.000 0.335 124 c C -0.691 173.370 174.090 -0.049 0.000 1.430 124 c CA -0.716 55.340 56.329 -0.457 0.000 1.271 124 c CB 1.438 43.764 42.510 -0.307 0.000 1.609 124 c HN 0.422 nan 8.230 nan 0.000 0.457 125 T N 2.076 116.731 114.554 0.169 0.000 2.823 125 T HA 0.740 5.090 4.350 -0.000 0.000 0.279 125 T C 0.225 175.031 174.700 0.177 0.000 0.998 125 T CA -0.045 62.215 62.100 0.267 0.000 0.994 125 T CB 1.503 70.534 68.868 0.272 0.000 0.960 125 T HN 1.121 nan 8.240 nan 0.000 0.448 126 T N -0.445 114.237 114.554 0.213 0.000 2.944 126 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 126 T C -0.172 174.652 174.700 0.207 0.000 1.010 126 T CA -0.884 61.318 62.100 0.171 0.000 1.025 126 T CB 1.221 70.174 68.868 0.140 0.000 1.079 126 T HN 0.306 nan 8.240 nan 0.000 0.516 127 S N 1.265 117.049 115.700 0.141 0.000 2.252 127 S HA 0.413 4.882 4.470 -0.000 0.000 0.187 127 S C -0.333 174.199 174.600 -0.112 0.000 1.587 127 S CA -0.744 57.459 58.200 0.004 0.000 1.215 127 S CB 0.359 63.709 63.200 0.251 0.000 1.085 127 S HN 0.687 nan 8.310 nan 0.000 0.466 128 V N 3.646 123.474 119.914 -0.143 0.000 2.455 128 V HA 0.265 4.385 4.120 -0.000 0.000 0.273 128 V C 0.347 176.356 176.094 -0.143 0.000 1.045 128 V CA -0.601 61.645 62.300 -0.090 0.000 0.976 128 V CB 0.933 32.762 31.823 0.011 0.000 0.993 128 V HN 0.743 nan 8.190 nan 0.000 0.475 129 L N 5.662 126.816 121.223 -0.115 0.000 2.361 129 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 129 L C 0.907 177.765 176.870 -0.021 0.000 1.113 129 L CA 0.105 54.891 54.840 -0.089 0.000 0.849 129 L CB 1.208 43.210 42.059 -0.096 0.000 1.155 129 L HN 0.558 nan 8.230 nan 0.000 0.452 130 V N 4.653 124.571 119.914 0.007 0.000 2.426 130 V HA 0.393 4.513 4.120 -0.000 0.000 0.242 130 V C 1.060 177.195 176.094 0.068 0.000 1.036 130 V CA 0.976 63.292 62.300 0.026 0.000 1.044 130 V CB -0.260 31.569 31.823 0.011 0.000 0.688 130 V HN 0.996 nan 8.190 nan 0.000 0.462 131 G N -1.242 107.638 108.800 0.134 0.000 2.327 131 G HA2 0.294 4.254 3.960 -0.000 0.000 0.291 131 G HA3 0.294 4.254 3.960 -0.000 0.000 0.291 131 G C -1.488 173.543 174.900 0.219 0.000 1.290 131 G CA -0.987 44.219 45.100 0.177 0.000 0.857 131 G HN 0.087 nan 8.290 nan 0.000 0.520 132 L N 1.016 122.300 121.223 0.102 0.000 2.490 132 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 132 L C 1.353 178.188 176.870 -0.058 0.000 1.201 132 L CA -0.146 54.627 54.840 -0.111 0.000 0.869 132 L CB 0.888 42.848 42.059 -0.166 0.000 1.123 132 L HN 0.833 nan 8.230 nan 0.000 0.484 133 A N 5.193 127.962 122.820 -0.086 0.000 2.454 133 A HA 0.522 4.842 4.320 -0.000 0.000 0.260 133 A C -0.012 177.550 177.584 -0.035 0.000 1.106 133 A CA 0.151 52.173 52.037 -0.025 0.000 0.780 133 A CB 0.211 19.211 19.000 -0.001 0.000 1.044 133 A HN 0.850 nan 8.150 nan 0.000 0.498 134 K N 0.000 120.392 120.400 -0.014 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 134 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543