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 2v46_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 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.155 122.724 120.570 -0.002 0.000 2.499 4 I HA 0.271 4.441 4.170 0.000 0.000 0.296 4 I C -0.206 175.910 176.117 -0.002 0.000 0.992 4 I CA -0.161 61.138 61.300 -0.002 0.000 1.297 4 I CB 1.231 39.230 38.000 -0.002 0.000 1.410 4 I HN -0.000 nan 8.210 nan 0.000 0.507 5 R N 6.337 126.836 120.500 -0.003 0.000 2.483 5 R HA 0.649 4.989 4.340 0.000 0.000 0.303 5 R C -1.749 174.549 176.300 -0.004 0.000 0.987 5 R CA -0.634 55.464 56.100 -0.003 0.000 0.881 5 R CB 0.879 31.177 30.300 -0.002 0.000 1.177 5 R HN 0.604 nan 8.270 nan 0.000 0.451 6 I N 1.165 121.733 120.570 -0.004 0.000 2.362 6 I HA 0.452 4.622 4.170 0.000 0.000 0.289 6 I C -0.853 175.261 176.117 -0.006 0.000 0.994 6 I CA -0.610 60.686 61.300 -0.006 0.000 1.158 6 I CB 1.802 39.798 38.000 -0.006 0.000 1.315 6 I HN 0.376 nan 8.210 nan 0.000 0.451 7 K N 6.894 127.289 120.400 -0.008 0.000 2.292 7 K HA 0.583 4.903 4.320 0.000 0.000 0.270 7 K C -1.300 175.293 176.600 -0.012 0.000 1.062 7 K CA -0.591 55.691 56.287 -0.008 0.000 0.916 7 K CB 1.160 33.654 32.500 -0.009 0.000 1.166 7 K HN 0.477 nan 8.250 nan 0.000 0.458 8 L N 4.080 125.297 121.223 -0.010 0.000 2.268 8 L HA 0.358 4.698 4.340 0.000 0.000 0.289 8 L C 0.545 177.406 176.870 -0.015 0.000 1.064 8 L CA -0.066 54.765 54.840 -0.016 0.000 0.824 8 L CB 0.238 42.289 42.059 -0.013 0.000 1.202 8 L HN 0.459 nan 8.230 nan 0.000 0.433 9 R N 1.253 121.733 120.500 -0.034 0.000 2.751 9 R HA 0.940 5.280 4.340 0.000 0.000 0.217 9 R C 0.363 176.614 176.300 -0.082 0.000 1.436 9 R CA -0.517 55.557 56.100 -0.045 0.000 1.006 9 R CB 0.713 30.970 30.300 -0.071 0.000 2.065 9 R HN 0.704 nan 8.270 nan 0.000 0.525 10 G N -0.901 107.794 108.800 -0.175 0.000 2.240 10 G HA2 -0.063 3.897 3.960 0.000 0.000 0.199 10 G HA3 -0.063 3.897 3.960 0.000 0.000 0.199 10 G C -0.554 174.118 174.900 -0.381 0.000 1.342 10 G CA -0.558 44.365 45.100 -0.296 0.000 1.145 10 G HN 0.473 nan 8.290 nan 0.000 0.477 11 F N -0.212 119.812 119.950 0.122 0.000 2.102 11 F HA 0.359 4.886 4.527 0.000 0.000 0.254 11 F C 0.671 176.599 175.800 0.214 0.000 0.975 11 F CA 0.303 58.401 58.000 0.164 0.000 1.176 11 F CB 0.723 39.779 39.000 0.094 0.000 1.358 11 F HN 0.335 nan 8.300 nan 0.000 0.728 12 D N 0.602 121.187 120.400 0.308 0.000 2.295 12 D HA 0.032 4.672 4.640 0.000 0.000 0.248 12 D C 1.162 177.458 176.300 -0.006 0.000 1.154 12 D CA 0.074 54.167 54.000 0.156 0.000 0.857 12 D CB 0.566 41.409 40.800 0.071 0.000 1.117 12 D HN 0.349 nan 8.370 nan 0.000 0.468 13 H N 3.936 122.865 119.070 -0.235 0.000 2.423 13 H HA -0.073 4.483 4.556 0.000 0.000 0.297 13 H C 1.398 176.628 175.328 -0.164 0.000 1.075 13 H CA 1.050 56.874 56.048 -0.374 0.000 1.342 13 H CB 0.085 29.520 29.762 -0.546 0.000 1.395 13 H HN 0.430 nan 8.280 nan 0.000 0.530 14 K N 1.387 121.379 120.400 -0.680 0.000 2.057 14 K HA -0.122 4.198 4.320 0.000 0.000 0.207 14 K C 2.204 178.684 176.600 -0.200 0.000 1.049 14 K CA 2.078 58.101 56.287 -0.439 0.000 0.931 14 K CB -0.065 32.199 32.500 -0.392 0.000 0.714 14 K HN 0.478 nan 8.250 nan 0.000 0.440 15 T N -0.720 113.746 114.554 -0.147 0.000 3.072 15 T HA -0.048 4.302 4.350 0.000 0.000 0.266 15 T C 1.577 176.242 174.700 -0.058 0.000 1.127 15 T CA 0.381 62.437 62.100 -0.074 0.000 1.107 15 T CB 0.185 69.033 68.868 -0.034 0.000 0.910 15 T HN 0.110 nan 8.240 nan 0.000 0.513 16 L N 0.759 121.939 121.223 -0.073 0.000 2.609 16 L HA 0.354 4.694 4.340 0.000 0.000 0.230 16 L C 1.508 178.351 176.870 -0.044 0.000 1.087 16 L CA 0.958 55.768 54.840 -0.050 0.000 0.874 16 L CB -0.079 41.950 42.059 -0.049 0.000 1.114 16 L HN 0.227 nan 8.230 nan 0.000 0.488 17 D N -0.218 120.148 120.400 -0.057 0.000 2.363 17 D HA 0.002 4.642 4.640 0.000 0.000 0.220 17 D C 1.693 177.976 176.300 -0.030 0.000 0.994 17 D CA 0.998 54.977 54.000 -0.035 0.000 0.890 17 D CB 0.661 41.440 40.800 -0.034 0.000 0.906 17 D HN 0.314 nan 8.370 nan 0.000 0.530 18 A N -0.676 122.123 122.820 -0.035 0.000 1.999 18 A HA 0.081 4.401 4.320 0.000 0.000 0.200 18 A C 2.109 179.680 177.584 -0.021 0.000 1.363 18 A CA 0.661 52.681 52.037 -0.027 0.000 0.844 18 A CB -0.414 18.568 19.000 -0.031 0.000 0.954 18 A HN 0.217 nan 8.150 nan 0.000 0.481 19 S N 0.709 116.395 115.700 -0.023 0.000 2.419 19 S HA -0.012 4.458 4.470 0.000 0.000 0.235 19 S C 1.857 176.449 174.600 -0.014 0.000 1.019 19 S CA 1.442 59.631 58.200 -0.018 0.000 0.982 19 S CB -0.382 62.806 63.200 -0.019 0.000 0.789 19 S HN 0.837 nan 8.310 nan 0.000 0.490 20 A N 1.382 124.194 122.820 -0.014 0.000 1.901 20 A HA 0.125 4.445 4.320 0.000 0.000 0.210 20 A C 2.281 179.860 177.584 -0.008 0.000 1.208 20 A CA 0.880 52.911 52.037 -0.010 0.000 0.644 20 A CB -0.830 18.165 19.000 -0.007 0.000 0.863 20 A HN 0.541 nan 8.150 nan 0.000 0.454 21 Q N -0.154 119.640 119.800 -0.009 0.000 2.152 21 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 21 Q C 2.129 178.124 176.000 -0.008 0.000 0.985 21 Q CA 1.941 57.739 55.803 -0.008 0.000 0.863 21 Q CB -0.104 28.629 28.738 -0.009 0.000 0.904 21 Q HN 0.470 nan 8.270 nan 0.000 0.422 22 K N 1.127 121.521 120.400 -0.009 0.000 1.973 22 K HA -0.099 4.221 4.320 0.000 0.000 0.210 22 K C 1.249 177.845 176.600 -0.007 0.000 1.045 22 K CA 1.128 57.410 56.287 -0.009 0.000 0.937 22 K CB -0.441 32.053 32.500 -0.010 0.000 0.721 22 K HN 0.344 nan 8.250 nan 0.000 0.438 23 I N 2.202 122.768 120.570 -0.007 0.000 2.872 23 I HA -0.116 4.054 4.170 0.000 0.000 0.278 23 I C 0.816 176.930 176.117 -0.005 0.000 1.005 23 I CA -0.009 61.288 61.300 -0.006 0.000 2.196 23 I CB -0.071 37.925 38.000 -0.007 0.000 1.438 23 I HN -0.035 nan 8.210 nan 0.000 0.935 24 V N 0.277 120.188 119.914 -0.005 0.000 3.474 24 V HA -0.056 4.064 4.120 0.000 0.000 0.195 24 V C 1.811 177.903 176.094 -0.003 0.000 1.431 24 V CA 0.203 62.501 62.300 -0.004 0.000 1.268 24 V CB 0.238 32.059 31.823 -0.003 0.000 1.195 24 V HN 0.332 nan 8.190 nan 0.000 0.542 25 E N 1.413 121.611 120.200 -0.004 0.000 2.072 25 E HA -0.054 4.296 4.350 0.000 0.000 0.191 25 E C 1.870 178.468 176.600 -0.003 0.000 0.985 25 E CA 1.414 57.812 56.400 -0.003 0.000 0.801 25 E CB -0.175 29.523 29.700 -0.004 0.000 0.750 25 E HN 0.544 nan 8.360 nan 0.000 0.452 26 A N 0.412 123.230 122.820 -0.004 0.000 2.238 26 A HA 0.323 4.643 4.320 0.000 0.000 0.208 26 A C 1.781 179.363 177.584 -0.003 0.000 1.177 26 A CA 0.850 52.885 52.037 -0.003 0.000 0.804 26 A CB -0.069 18.929 19.000 -0.004 0.000 0.823 26 A HN 0.253 nan 8.150 nan 0.000 0.482 27 A N -0.019 122.799 122.820 -0.003 0.000 1.963 27 A HA 0.216 4.536 4.320 0.000 0.000 0.211 27 A C 2.087 179.670 177.584 -0.002 0.000 1.380 27 A CA 0.674 52.709 52.037 -0.003 0.000 0.690 27 A CB -0.275 18.723 19.000 -0.003 0.000 1.060 27 A HN 0.373 nan 8.150 nan 0.000 0.498 28 R N -0.406 120.092 120.500 -0.002 0.000 2.088 28 R HA -0.102 4.239 4.340 0.000 0.000 0.232 28 R C 2.467 178.766 176.300 -0.002 0.000 1.136 28 R CA 1.721 57.820 56.100 -0.002 0.000 0.926 28 R CB -0.388 29.911 30.300 -0.002 0.000 0.837 28 R HN 0.476 nan 8.270 nan 0.000 0.429 29 R N 1.024 121.523 120.500 -0.002 0.000 2.226 29 R HA -0.121 4.219 4.340 0.000 0.000 0.246 29 R C 0.694 176.993 176.300 -0.002 0.000 1.161 29 R CA 1.806 57.905 56.100 -0.002 0.000 0.997 29 R CB -0.088 30.211 30.300 -0.002 0.000 0.870 29 R HN 0.277 nan 8.270 nan 0.000 0.465 30 S N -1.215 114.484 115.700 -0.002 0.000 2.506 30 S HA 0.472 4.942 4.470 0.000 0.000 0.245 30 S C 0.074 174.673 174.600 -0.002 0.000 1.088 30 S CA -0.128 58.071 58.200 -0.002 0.000 1.099 30 S CB 1.175 64.374 63.200 -0.002 0.000 0.805 30 S HN 0.523 nan 8.310 nan 0.000 0.461 31 G N 0.341 109.140 108.800 -0.002 0.000 2.356 31 G HA2 0.468 4.428 3.960 0.000 0.000 0.300 31 G HA3 0.468 4.428 3.960 0.000 0.000 0.300 31 G C -0.589 174.311 174.900 -0.001 0.000 1.331 31 G CA -0.538 44.562 45.100 -0.001 0.000 0.905 31 G HN 0.999 nan 8.290 nan 0.000 0.587 32 A N 0.231 123.051 122.820 -0.001 0.000 2.591 32 A HA 0.415 4.735 4.320 0.000 0.000 0.244 32 A C 1.074 178.657 177.584 -0.001 0.000 1.031 32 A CA 1.232 53.269 52.037 -0.001 0.000 0.767 32 A CB -0.478 18.521 19.000 -0.001 0.000 0.942 32 A HN 0.878 nan 8.150 nan 0.000 0.514 33 Q N 0.186 119.986 119.800 -0.001 0.000 2.448 33 Q HA 0.115 4.455 4.340 0.000 0.000 0.336 33 Q C 0.045 176.044 176.000 -0.001 0.000 1.277 33 Q CA 0.702 56.504 55.803 -0.001 0.000 1.033 33 Q CB 0.035 28.773 28.738 -0.001 0.000 1.286 33 Q HN 0.589 nan 8.270 nan 0.000 0.448 34 V N -0.249 119.664 119.914 -0.001 0.000 3.158 34 V HA 0.408 4.528 4.120 0.000 0.000 0.311 34 V C -0.556 175.537 176.094 -0.001 0.000 1.181 34 V CA -0.899 61.401 62.300 -0.001 0.000 1.054 34 V CB 2.207 34.029 31.823 -0.001 0.000 1.085 34 V HN 0.902 nan 8.190 nan 0.000 0.446 35 S N 0.624 116.324 115.700 -0.001 0.000 2.422 35 S HA 0.633 5.103 4.470 0.000 0.000 0.308 35 S C 0.441 175.041 174.600 0.000 0.000 1.097 35 S CA -0.082 58.118 58.200 0.000 0.000 1.099 35 S CB 0.804 64.004 63.200 0.000 0.000 0.976 35 S HN 1.395 nan 8.310 nan 0.000 0.471 36 G N 3.107 111.908 108.800 0.001 0.000 2.777 36 G HA2 0.223 4.183 3.960 0.000 0.000 0.286 36 G HA3 0.223 4.183 3.960 0.000 0.000 0.286 36 G C -2.713 172.188 174.900 0.002 0.000 1.283 36 G CA -1.076 44.024 45.100 0.001 0.000 1.060 36 G HN 0.590 nan 8.290 nan 0.000 0.641 37 P HA 0.204 nan 4.420 nan 0.000 0.267 37 P C -0.286 177.018 177.300 0.006 0.000 1.328 37 P CA 0.334 63.436 63.100 0.003 0.000 0.990 37 P CB -0.120 31.581 31.700 0.003 0.000 1.168 38 I N 2.406 122.981 120.570 0.007 0.000 2.410 38 I HA 0.599 4.769 4.170 0.000 0.000 0.286 38 I C -2.754 173.372 176.117 0.014 0.000 1.009 38 I CA -3.150 58.156 61.300 0.010 0.000 1.111 38 I CB 2.580 40.584 38.000 0.007 0.000 1.262 38 I HN 0.051 nan 8.210 nan 0.000 0.443 39 P HA 0.306 nan 4.420 nan 0.000 0.297 39 P C -0.583 176.734 177.300 0.028 0.000 1.342 39 P CA -0.492 62.627 63.100 0.032 0.000 0.801 39 P CB 1.636 33.364 31.700 0.045 0.000 0.920 40 L N 4.392 125.629 121.223 0.024 0.000 2.475 40 L HA 0.615 4.955 4.340 0.000 0.000 0.253 40 L C -2.212 174.668 176.870 0.016 0.000 1.198 40 L CA -1.920 52.929 54.840 0.015 0.000 0.814 40 L CB -1.483 40.581 42.059 0.009 0.000 1.134 40 L HN 0.216 nan 8.230 nan 0.000 0.478 41 P HA -0.012 nan 4.420 nan 0.000 0.263 41 P C -0.560 176.731 177.300 -0.014 0.000 1.175 41 P CA 0.153 63.250 63.100 -0.005 0.000 0.761 41 P CB -0.010 31.684 31.700 -0.010 0.000 0.794 42 T N 3.989 118.523 114.554 -0.034 0.000 2.882 42 T HA 0.303 4.653 4.350 0.000 0.000 0.287 42 T C 0.739 175.386 174.700 -0.089 0.000 1.014 42 T CA -0.615 61.434 62.100 -0.084 0.000 1.049 42 T CB 0.618 69.375 68.868 -0.185 0.000 1.001 42 T HN 0.310 nan 8.240 nan 0.000 0.525 43 R N 0.468 120.910 120.500 -0.096 0.000 2.608 43 R HA 0.846 5.186 4.340 0.000 0.000 0.255 43 R C -0.847 175.399 176.300 -0.090 0.000 1.086 43 R CA -0.823 55.236 56.100 -0.069 0.000 1.125 43 R CB 1.063 31.341 30.300 -0.037 0.000 1.193 43 R HN 0.418 nan 8.270 nan 0.000 0.553 44 V N 0.783 120.654 119.914 -0.073 0.000 3.036 44 V HA 0.299 4.419 4.120 0.000 0.000 0.288 44 V C -1.448 174.577 176.094 -0.115 0.000 1.407 44 V CA -0.764 61.476 62.300 -0.100 0.000 0.983 44 V CB 2.487 34.241 31.823 -0.114 0.000 1.128 44 V HN 0.560 nan 8.190 nan 0.000 0.439 45 R N 4.751 125.133 120.500 -0.197 0.000 2.312 45 R HA 0.457 4.797 4.340 0.000 0.000 0.310 45 R C -0.092 175.876 176.300 -0.553 0.000 1.064 45 R CA -0.402 55.497 56.100 -0.334 0.000 0.983 45 R CB 1.180 31.243 30.300 -0.395 0.000 1.139 45 R HN 0.610 nan 8.270 nan 0.000 0.536 46 R N 2.569 122.880 120.500 -0.315 0.000 3.541 46 R HA 0.124 4.464 4.340 0.000 0.000 0.277 46 R C -0.086 176.164 176.300 -0.084 0.000 1.539 46 R CA -0.249 55.709 56.100 -0.237 0.000 1.338 46 R CB -0.272 29.944 30.300 -0.141 0.000 1.343 46 R HN 0.207 nan 8.270 nan 0.000 0.623 47 F N -0.815 119.185 119.950 0.084 0.000 2.484 47 F HA 0.320 4.847 4.527 -0.000 0.000 0.360 47 F C 0.356 176.206 175.800 0.083 0.000 1.101 47 F CA -0.978 57.073 58.000 0.084 0.000 1.251 47 F CB 0.146 39.194 39.000 0.079 0.000 1.132 47 F HN -0.222 nan 8.300 nan 0.000 0.570 48 T N 2.080 116.809 114.554 0.291 0.000 2.927 48 T HA 0.818 5.168 4.350 0.000 0.000 0.286 48 T C -0.797 173.911 174.700 0.013 0.000 1.040 48 T CA -0.791 61.353 62.100 0.074 0.000 1.010 48 T CB 2.192 70.973 68.868 -0.145 0.000 1.177 48 T HN 0.605 nan 8.240 nan 0.000 0.546 49 V N 1.586 121.451 119.914 -0.080 0.000 3.147 49 V HA 0.334 4.454 4.120 0.000 0.000 0.299 49 V C -0.957 175.090 176.094 -0.078 0.000 1.302 49 V CA -1.211 61.060 62.300 -0.048 0.000 1.015 49 V CB 2.272 34.102 31.823 0.011 0.000 1.086 49 V HN 0.902 nan 8.190 nan 0.000 0.437 50 I N 1.553 122.096 120.570 -0.045 0.000 2.483 50 I HA 0.318 4.488 4.170 0.000 0.000 0.291 50 I C 1.446 177.562 176.117 -0.002 0.000 1.112 50 I CA 0.331 61.611 61.300 -0.033 0.000 1.350 50 I CB -0.680 37.310 38.000 -0.016 0.000 1.419 50 I HN 0.722 nan 8.210 nan 0.000 0.523 51 R N 4.698 125.185 120.500 -0.020 0.000 2.222 51 R HA -0.184 4.156 4.340 0.000 0.000 0.235 51 R C 1.348 177.671 176.300 0.038 0.000 1.112 51 R CA 1.890 57.989 56.100 -0.001 0.000 0.897 51 R CB -0.827 29.454 30.300 -0.032 0.000 0.882 51 R HN 0.883 nan 8.270 nan 0.000 0.429 52 G N 0.596 109.429 108.800 0.054 0.000 2.562 52 G HA2 0.011 3.971 3.960 0.000 0.000 0.233 52 G HA3 0.011 3.971 3.960 0.000 0.000 0.233 52 G C -1.550 173.457 174.900 0.178 0.000 1.266 52 G CA -0.881 44.309 45.100 0.150 0.000 0.852 52 G HN 0.232 nan 8.290 nan 0.000 0.581 53 P HA -0.080 nan 4.420 nan 0.000 0.214 53 P C 1.433 178.863 177.300 0.216 0.000 1.162 53 P CA 0.740 63.938 63.100 0.164 0.000 0.871 53 P CB 0.174 31.958 31.700 0.140 0.000 0.783 54 F N 0.917 120.891 119.950 0.041 0.000 2.140 54 F HA 0.265 4.792 4.527 0.000 0.000 0.278 54 F C 0.703 176.442 175.800 -0.101 0.000 1.121 54 F CA 0.813 58.794 58.000 -0.033 0.000 1.139 54 F CB -0.203 38.766 39.000 -0.051 0.000 1.062 54 F HN -0.316 nan 8.300 nan 0.000 0.501 55 K N 0.439 120.498 120.400 -0.569 0.000 2.601 55 K HA 0.252 4.572 4.320 0.000 0.000 0.249 55 K C -1.585 174.490 176.600 -0.875 0.000 0.966 55 K CA -0.420 55.421 56.287 -0.743 0.000 0.827 55 K CB 1.276 33.225 32.500 -0.918 0.000 1.178 55 K HN 0.353 nan 8.250 nan 0.000 0.437 56 H N 2.056 121.049 119.070 -0.128 0.000 3.681 56 H HA 0.036 4.592 4.556 0.000 0.000 0.204 56 H C 0.513 175.794 175.328 -0.079 0.000 1.268 56 H CA -0.490 55.512 56.048 -0.078 0.000 1.259 56 H CB 0.507 30.243 29.762 -0.044 0.000 2.725 56 H HN 0.414 nan 8.280 nan 0.000 0.526 57 K N 0.589 120.968 120.400 -0.035 0.000 2.296 57 K HA -0.166 4.154 4.320 0.000 0.000 0.206 57 K C 0.411 176.997 176.600 -0.024 0.000 1.042 57 K CA 1.375 57.637 56.287 -0.041 0.000 0.934 57 K CB 0.139 32.605 32.500 -0.058 0.000 0.727 57 K HN 0.542 nan 8.250 nan 0.000 0.480 58 D N -0.509 119.891 120.400 0.000 0.000 2.466 58 D HA 0.044 4.684 4.640 0.000 0.000 0.262 58 D C -0.315 175.972 176.300 -0.022 0.000 1.177 58 D CA 0.273 54.264 54.000 -0.014 0.000 1.035 58 D CB 0.829 41.625 40.800 -0.006 0.000 1.105 58 D HN 0.117 nan 8.370 nan 0.000 0.551 59 S N 0.017 115.691 115.700 -0.043 0.000 3.552 59 S HA -0.233 4.237 4.470 0.000 0.000 0.351 59 S C 0.001 174.557 174.600 -0.074 0.000 0.819 59 S CA 0.787 58.952 58.200 -0.058 0.000 1.345 59 S CB -0.782 62.387 63.200 -0.052 0.000 1.425 59 S HN 0.510 nan 8.310 nan 0.000 0.546 60 R N 2.353 122.780 120.500 -0.121 0.000 3.412 60 R HA 0.826 5.166 4.340 0.000 0.000 0.216 60 R C -0.253 175.930 176.300 -0.194 0.000 1.677 60 R CA -0.969 55.042 56.100 -0.150 0.000 0.931 60 R CB 0.582 30.765 30.300 -0.195 0.000 2.019 60 R HN 0.735 nan 8.270 nan 0.000 0.537 61 E N 0.954 120.983 120.200 -0.284 0.000 2.506 61 E HA 0.140 4.490 4.350 0.000 0.000 0.308 61 E C -1.773 174.532 176.600 -0.492 0.000 0.931 61 E CA -0.356 55.849 56.400 -0.324 0.000 0.800 61 E CB 1.052 30.582 29.700 -0.284 0.000 1.292 61 E HN 0.665 nan 8.360 nan 0.000 0.401 62 H N 2.608 121.410 119.070 -0.447 0.000 2.499 62 H HA 0.575 5.131 4.556 0.000 0.000 0.340 62 H C -0.728 174.317 175.328 -0.472 0.000 1.148 62 H CA -0.983 54.817 56.048 -0.413 0.000 1.215 62 H CB 1.074 30.743 29.762 -0.154 0.000 1.529 62 H HN 0.108 nan 8.280 nan 0.000 0.510 63 F N 0.498 120.563 119.950 0.191 0.000 2.575 63 F HA 0.295 4.822 4.527 0.000 0.000 0.330 63 F C 0.080 175.783 175.800 -0.161 0.000 1.056 63 F CA -1.127 56.906 58.000 0.056 0.000 0.964 63 F CB 1.948 41.041 39.000 0.156 0.000 1.258 63 F HN 0.674 nan 8.300 nan 0.000 0.484 64 E N 0.886 121.093 120.200 0.012 0.000 2.278 64 E HA 0.488 4.838 4.350 0.000 0.000 0.272 64 E C -1.925 174.585 176.600 -0.151 0.000 0.890 64 E CA -0.984 55.299 56.400 -0.195 0.000 0.770 64 E CB 2.130 31.733 29.700 -0.161 0.000 1.212 64 E HN 0.510 nan 8.360 nan 0.000 0.415 65 L N 3.774 124.866 121.223 -0.219 0.000 2.312 65 L HA 0.283 4.623 4.340 0.000 0.000 0.287 65 L C -0.253 176.602 176.870 -0.025 0.000 1.091 65 L CA -0.052 54.727 54.840 -0.103 0.000 0.846 65 L CB 0.016 42.046 42.059 -0.050 0.000 1.219 65 L HN 0.531 nan 8.230 nan 0.000 0.439 66 R N 3.448 123.950 120.500 0.005 0.000 2.351 66 R HA 0.173 4.513 4.340 0.000 0.000 0.321 66 R C -0.267 176.036 176.300 0.005 0.000 1.182 66 R CA -0.087 55.973 56.100 -0.067 0.000 1.011 66 R CB -0.147 30.104 30.300 -0.083 0.000 1.048 66 R HN 0.534 nan 8.270 nan 0.000 0.490 67 T N 3.975 118.518 114.554 -0.018 0.000 2.997 67 T HA 0.115 4.465 4.350 0.000 0.000 0.311 67 T C -0.195 174.450 174.700 -0.092 0.000 1.079 67 T CA -0.479 61.636 62.100 0.026 0.000 0.982 67 T CB -0.155 68.734 68.868 0.035 0.000 1.032 67 T HN 0.438 nan 8.240 nan 0.000 0.581 68 H N 2.187 121.275 119.070 0.031 0.000 2.690 68 H HA 0.348 4.904 4.556 0.000 0.000 0.365 68 H C 0.614 175.932 175.328 -0.017 0.000 1.142 68 H CA -0.181 55.875 56.048 0.012 0.000 1.417 68 H CB 0.487 30.271 29.762 0.038 0.000 1.446 68 H HN 0.361 nan 8.280 nan 0.000 0.599 69 N N 1.870 120.639 118.700 0.115 0.000 2.640 69 N HA 0.145 4.885 4.740 0.000 0.000 0.262 69 N C -0.969 174.570 175.510 0.048 0.000 1.174 69 N CA -0.513 52.566 53.050 0.049 0.000 0.791 69 N CB 1.835 40.332 38.487 0.017 0.000 1.279 69 N HN 0.483 nan 8.380 nan 0.000 0.535 70 R N 1.873 122.398 120.500 0.041 0.000 2.346 70 R HA 0.529 4.869 4.340 0.000 0.000 0.311 70 R C -1.061 175.246 176.300 0.012 0.000 0.983 70 R CA -0.539 55.578 56.100 0.028 0.000 0.880 70 R CB 0.970 31.284 30.300 0.023 0.000 1.100 70 R HN 0.307 nan 8.270 nan 0.000 0.453 71 L N 4.195 125.424 121.223 0.010 0.000 2.323 71 L HA 0.676 5.016 4.340 0.000 0.000 0.265 71 L C -1.537 175.335 176.870 0.003 0.000 1.012 71 L CA -0.727 54.116 54.840 0.004 0.000 0.820 71 L CB 2.473 44.534 42.059 0.004 0.000 1.334 71 L HN 0.439 nan 8.230 nan 0.000 0.427 72 V N 2.529 122.443 119.914 0.000 0.000 2.882 72 V HA 0.527 4.647 4.120 0.000 0.000 0.295 72 V C -1.778 174.315 176.094 -0.001 0.000 1.273 72 V CA -0.793 61.507 62.300 -0.000 0.000 0.949 72 V CB 2.274 34.097 31.823 -0.001 0.000 1.071 72 V HN 0.785 nan 8.190 nan 0.000 0.432 73 D N 3.639 124.038 120.400 -0.001 0.000 2.819 73 D HA 0.560 5.200 4.640 0.000 0.000 0.232 73 D C -0.423 175.876 176.300 -0.001 0.000 1.160 73 D CA -0.278 53.721 54.000 -0.001 0.000 0.858 73 D CB 2.757 43.556 40.800 -0.001 0.000 1.610 73 D HN 0.625 nan 8.370 nan 0.000 0.481 74 I N -0.843 119.726 120.570 -0.002 0.000 2.612 74 I HA 0.375 4.545 4.170 0.000 0.000 0.295 74 I C 1.749 177.865 176.117 -0.001 0.000 1.011 74 I CA -0.819 60.480 61.300 -0.001 0.000 1.326 74 I CB 1.234 39.233 38.000 -0.002 0.000 1.427 74 I HN 0.428 nan 8.210 nan 0.000 0.537 75 I N 1.060 121.630 120.570 -0.001 0.000 2.233 75 I HA 0.114 4.284 4.170 0.000 0.000 0.243 75 I C 0.420 176.536 176.117 -0.001 0.000 1.093 75 I CA 1.154 62.453 61.300 -0.001 0.000 1.380 75 I CB -0.196 37.804 38.000 -0.001 0.000 1.067 75 I HN 0.738 nan 8.210 nan 0.000 0.413 76 N N 0.780 119.480 118.700 -0.001 0.000 2.287 76 N HA 0.408 5.148 4.740 0.000 0.000 0.289 76 N C -2.882 172.628 175.510 -0.001 0.000 1.066 76 N CA -2.146 50.903 53.050 -0.001 0.000 0.841 76 N CB 2.207 40.694 38.487 -0.001 0.000 1.599 76 N HN -0.071 nan 8.380 nan 0.000 0.476 77 P HA 0.066 nan 4.420 nan 0.000 0.263 77 P C -1.219 176.080 177.300 -0.001 0.000 1.345 77 P CA 0.015 63.114 63.100 -0.001 0.000 1.119 77 P CB -0.247 31.452 31.700 -0.001 0.000 1.363 78 N N 4.483 123.182 118.700 -0.001 0.000 2.422 78 N HA 0.105 4.845 4.740 0.000 0.000 0.264 78 N C 1.185 176.695 175.510 -0.001 0.000 1.063 78 N CA -0.501 52.548 53.050 -0.001 0.000 0.959 78 N CB 0.881 39.367 38.487 -0.001 0.000 1.087 78 N HN 0.163 nan 8.380 nan 0.000 0.483 79 R N 1.248 121.748 120.500 -0.001 0.000 2.395 79 R HA -0.072 4.268 4.340 0.000 0.000 0.202 79 R C 0.767 177.066 176.300 -0.001 0.000 1.088 79 R CA 0.451 56.550 56.100 -0.001 0.000 1.090 79 R CB -0.365 29.934 30.300 -0.001 0.000 0.876 79 R HN 0.418 nan 8.270 nan 0.000 0.477 80 K N 0.391 120.791 120.400 -0.001 0.000 2.493 80 K HA 0.057 4.377 4.320 0.000 0.000 0.207 80 K C 0.434 177.033 176.600 -0.002 0.000 1.033 80 K CA 0.318 56.604 56.287 -0.001 0.000 1.161 80 K CB 0.281 32.781 32.500 -0.001 0.000 0.873 80 K HN 0.157 nan 8.250 nan 0.000 0.491 81 T N -3.649 110.903 114.554 -0.002 0.000 3.123 81 T HA 0.140 4.490 4.350 0.000 0.000 0.259 81 T C 1.150 175.849 174.700 -0.002 0.000 0.871 81 T CA -0.298 61.800 62.100 -0.002 0.000 0.857 81 T CB -0.218 68.649 68.868 -0.002 0.000 1.267 81 T HN -0.028 nan 8.240 nan 0.000 0.556 82 I N 2.117 122.686 120.570 -0.002 0.000 2.850 82 I HA 0.076 4.246 4.170 0.000 0.000 0.266 82 I C 2.053 178.169 176.117 -0.002 0.000 1.257 82 I CA 1.254 62.552 61.300 -0.002 0.000 1.465 82 I CB -0.895 37.104 38.000 -0.002 0.000 1.091 82 I HN 0.509 nan 8.210 nan 0.000 0.467 83 E N 0.157 120.355 120.200 -0.002 0.000 2.175 83 E HA -0.101 4.249 4.350 0.000 0.000 0.195 83 E C 1.932 178.531 176.600 -0.002 0.000 0.934 83 E CA 0.071 56.470 56.400 -0.002 0.000 0.870 83 E CB 0.316 30.015 29.700 -0.002 0.000 0.838 83 E HN 0.229 nan 8.360 nan 0.000 0.474 84 Q N 0.924 120.723 119.800 -0.002 0.000 1.857 84 Q HA -0.179 4.161 4.340 0.000 0.000 0.237 84 Q C 2.232 178.230 176.000 -0.003 0.000 1.004 84 Q CA 2.264 58.065 55.803 -0.003 0.000 0.881 84 Q CB -0.289 28.447 28.738 -0.003 0.000 0.946 84 Q HN 0.266 nan 8.270 nan 0.000 0.421 85 L N -0.723 120.498 121.223 -0.003 0.000 2.005 85 L HA -0.150 4.190 4.340 0.000 0.000 0.207 85 L C 2.483 179.351 176.870 -0.004 0.000 1.072 85 L CA 1.095 55.933 54.840 -0.004 0.000 0.744 85 L CB -0.561 41.496 42.059 -0.004 0.000 0.895 85 L HN 0.434 nan 8.230 nan 0.000 0.433 86 M N 0.768 120.366 119.600 -0.003 0.000 2.254 86 M HA -0.225 4.255 4.480 0.000 0.000 0.252 86 M C 0.995 177.293 176.300 -0.003 0.000 1.094 86 M CA 2.273 57.571 55.300 -0.003 0.000 1.053 86 M CB -0.591 32.007 32.600 -0.003 0.000 1.371 86 M HN 0.393 nan 8.290 nan 0.000 0.405 87 T N -3.251 111.301 114.554 -0.003 0.000 3.967 87 T HA 0.393 4.743 4.350 0.000 0.000 0.262 87 T C -0.071 174.627 174.700 -0.003 0.000 0.966 87 T CA -0.542 61.556 62.100 -0.003 0.000 1.169 87 T CB -0.340 68.527 68.868 -0.002 0.000 1.038 87 T HN 0.225 nan 8.240 nan 0.000 0.541 88 L N 1.341 122.562 121.223 -0.004 0.000 3.066 88 L HA 0.424 4.764 4.340 0.000 0.000 0.265 88 L C -0.283 176.585 176.870 -0.004 0.000 1.232 88 L CA -0.162 54.676 54.840 -0.004 0.000 1.031 88 L CB 0.121 42.178 42.059 -0.004 0.000 1.379 88 L HN 0.255 nan 8.230 nan 0.000 0.563 89 D N 1.802 122.200 120.400 -0.004 0.000 2.661 89 D HA -0.027 4.613 4.640 0.000 0.000 0.244 89 D C -0.086 176.211 176.300 -0.004 0.000 1.196 89 D CA 0.823 54.820 54.000 -0.005 0.000 0.881 89 D CB 0.951 41.749 40.800 -0.004 0.000 1.141 89 D HN 0.063 nan 8.370 nan 0.000 0.530 90 L N 5.381 126.601 121.223 -0.005 0.000 2.439 90 L HA 0.174 4.514 4.340 0.000 0.000 0.264 90 L C -1.951 174.916 176.870 -0.006 0.000 1.531 90 L CA -0.710 54.127 54.840 -0.005 0.000 0.727 90 L CB 0.966 43.022 42.059 -0.005 0.000 0.952 90 L HN 0.272 nan 8.230 nan 0.000 0.521 91 P HA 0.526 nan 4.420 nan 0.000 0.299 91 P C 0.239 177.537 177.300 -0.003 0.000 1.363 91 P CA 0.635 63.731 63.100 -0.007 0.000 0.837 91 P CB 1.281 32.975 31.700 -0.009 0.000 2.115 92 T N -3.964 110.591 114.554 0.002 0.000 3.680 92 T HA 0.316 4.666 4.350 0.000 0.000 0.299 92 T C 0.504 175.217 174.700 0.022 0.000 0.922 92 T CA 0.783 62.890 62.100 0.011 0.000 1.100 92 T CB -0.603 68.272 68.868 0.012 0.000 1.149 92 T HN 0.582 nan 8.240 nan 0.000 0.507 93 G N 1.687 110.501 108.800 0.022 0.000 5.413 93 G HA2 0.434 4.394 3.960 0.000 0.000 0.206 93 G HA3 0.434 4.394 3.960 0.000 0.000 0.206 93 G C -0.460 174.439 174.900 -0.000 0.000 0.794 93 G CA 0.074 45.194 45.100 0.032 0.000 0.751 93 G HN 0.474 nan 8.290 nan 0.000 0.334 94 V N 0.074 119.978 119.914 -0.017 0.000 2.997 94 V HA 0.730 4.850 4.120 0.000 0.000 0.311 94 V C 0.046 176.109 176.094 -0.052 0.000 1.066 94 V CA -0.541 61.732 62.300 -0.045 0.000 1.039 94 V CB 1.916 33.721 31.823 -0.031 0.000 1.081 94 V HN 0.333 nan 8.190 nan 0.000 0.467 95 E N 2.307 122.467 120.200 -0.068 0.000 2.256 95 E HA 0.622 4.973 4.350 0.000 0.000 0.268 95 E C -1.334 175.241 176.600 -0.043 0.000 0.877 95 E CA -0.518 55.847 56.400 -0.057 0.000 0.757 95 E CB 1.335 30.986 29.700 -0.081 0.000 1.183 95 E HN 0.575 nan 8.360 nan 0.000 0.418 96 I N 0.639 121.192 120.570 -0.029 0.000 2.647 96 I HA 0.663 4.833 4.170 0.000 0.000 0.295 96 I C -0.605 175.501 176.117 -0.017 0.000 1.078 96 I CA -0.804 60.483 61.300 -0.022 0.000 1.048 96 I CB 1.768 39.758 38.000 -0.017 0.000 1.239 96 I HN 0.422 nan 8.210 nan 0.000 0.421 97 E N 3.989 124.181 120.200 -0.014 0.000 2.339 97 E HA 0.760 5.110 4.350 0.000 0.000 0.262 97 E C -1.176 175.419 176.600 -0.008 0.000 0.934 97 E CA -0.725 55.668 56.400 -0.011 0.000 0.802 97 E CB 3.190 32.883 29.700 -0.011 0.000 1.275 97 E HN 0.577 nan 8.360 nan 0.000 0.427 98 I N 0.325 120.891 120.570 -0.006 0.000 2.865 98 I HA 0.388 4.558 4.170 0.000 0.000 0.302 98 I C -0.042 176.072 176.117 -0.004 0.000 1.140 98 I CA -0.687 60.611 61.300 -0.005 0.000 1.021 98 I CB 1.686 39.684 38.000 -0.005 0.000 1.233 98 I HN 0.128 nan 8.210 nan 0.000 0.427 99 K N 0.951 121.349 120.400 -0.003 0.000 2.213 99 K HA 0.765 5.085 4.320 0.000 0.000 0.254 99 K C -0.688 175.911 176.600 -0.002 0.000 1.062 99 K CA -0.615 55.671 56.287 -0.003 0.000 0.884 99 K CB 1.880 34.379 32.500 -0.002 0.000 1.437 99 K HN 0.685 nan 8.250 nan 0.000 0.464 100 T N -2.165 112.388 114.554 -0.002 0.000 3.658 100 T HA 0.647 4.997 4.350 0.000 0.000 0.245 100 T C -0.065 174.634 174.700 -0.001 0.000 1.292 100 T CA -0.258 61.842 62.100 -0.001 0.000 1.598 100 T CB -0.647 68.221 68.868 -0.001 0.000 0.861 100 T HN 0.593 nan 8.240 nan 0.000 0.663 101 V N 0.000 119.913 119.914 -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