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 3knh_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 1.224 121.793 120.570 -0.002 0.000 2.582 4 I HA 0.403 4.573 4.170 0.000 0.000 0.292 4 I C -0.229 175.887 176.117 -0.002 0.000 1.066 4 I CA -0.946 60.352 61.300 -0.002 0.000 1.053 4 I CB 2.186 40.185 38.000 -0.003 0.000 1.241 4 I HN 0.020 nan 8.210 nan 0.000 0.421 5 R N 6.191 126.690 120.500 -0.002 0.000 2.606 5 R HA 0.849 5.189 4.340 0.000 0.000 0.249 5 R C -1.128 175.170 176.300 -0.003 0.000 1.127 5 R CA -0.472 55.627 56.100 -0.002 0.000 1.133 5 R CB 1.513 31.812 30.300 -0.001 0.000 1.243 5 R HN 0.707 nan 8.270 nan 0.000 0.558 6 I N -0.656 119.912 120.570 -0.004 0.000 2.651 6 I HA 0.273 4.443 4.170 0.000 0.000 0.277 6 I C -1.365 174.749 176.117 -0.005 0.000 1.290 6 I CA -0.986 60.311 61.300 -0.005 0.000 1.120 6 I CB 1.704 39.700 38.000 -0.007 0.000 1.373 6 I HN 0.295 nan 8.210 nan 0.000 0.452 7 K N 6.580 126.977 120.400 -0.005 0.000 2.262 7 K HA 0.572 4.892 4.320 0.000 0.000 0.282 7 K C -0.837 175.758 176.600 -0.009 0.000 1.066 7 K CA -0.457 55.828 56.287 -0.004 0.000 0.901 7 K CB 2.186 34.685 32.500 -0.002 0.000 1.089 7 K HN 0.667 nan 8.250 nan 0.000 0.476 8 L N 4.577 125.795 121.223 -0.007 0.000 2.272 8 L HA 0.370 4.710 4.340 0.000 0.000 0.289 8 L C 1.040 177.904 176.870 -0.010 0.000 1.032 8 L CA -0.408 54.424 54.840 -0.014 0.000 0.810 8 L CB 1.096 43.146 42.059 -0.014 0.000 1.205 8 L HN 0.476 nan 8.230 nan 0.000 0.422 9 R N 1.672 122.154 120.500 -0.030 0.000 2.702 9 R HA 0.812 5.152 4.340 0.000 0.000 0.166 9 R C 0.040 176.299 176.300 -0.068 0.000 1.402 9 R CA -0.360 55.718 56.100 -0.037 0.000 1.077 9 R CB 0.431 30.692 30.300 -0.065 0.000 1.947 9 R HN 0.742 nan 8.270 nan 0.000 0.494 10 G N -0.717 107.976 108.800 -0.178 0.000 2.525 10 G HA2 -0.176 3.784 3.960 0.000 0.000 0.685 10 G HA3 -0.176 3.784 3.960 0.000 0.000 0.685 10 G C -0.290 174.483 174.900 -0.212 0.000 1.290 10 G CA -0.504 44.421 45.100 -0.292 0.000 0.915 10 G HN 0.416 nan 8.290 nan 0.000 0.548 11 F N -0.013 119.999 119.950 0.103 0.000 2.394 11 F HA 0.284 4.811 4.527 0.000 0.000 0.269 11 F C 1.542 177.422 175.800 0.133 0.000 1.012 11 F CA 0.376 58.462 58.000 0.143 0.000 1.138 11 F CB -0.019 39.037 39.000 0.093 0.000 1.140 11 F HN 0.489 nan 8.300 nan 0.000 0.623 12 D N 0.870 121.434 120.400 0.273 0.000 2.451 12 D HA -0.109 4.531 4.640 0.000 0.000 0.254 12 D C 1.036 177.387 176.300 0.085 0.000 1.204 12 D CA 0.202 54.290 54.000 0.147 0.000 0.896 12 D CB 0.241 41.110 40.800 0.115 0.000 1.136 12 D HN 0.282 nan 8.370 nan 0.000 0.499 13 H N 3.555 122.478 119.070 -0.245 0.000 2.568 13 H HA 0.033 4.589 4.556 0.000 0.000 0.275 13 H C 0.440 175.660 175.328 -0.179 0.000 1.028 13 H CA 0.842 56.656 56.048 -0.389 0.000 1.173 13 H CB 0.091 29.383 29.762 -0.783 0.000 1.335 13 H HN 0.431 nan 8.280 nan 0.000 0.614 14 K N 0.030 120.429 120.400 -0.002 0.000 2.172 14 K HA -0.012 4.308 4.320 0.000 0.000 0.203 14 K C 2.351 178.906 176.600 -0.074 0.000 1.040 14 K CA 1.063 57.285 56.287 -0.108 0.000 0.974 14 K CB 0.125 32.626 32.500 0.000 0.000 0.857 14 K HN 0.387 nan 8.250 nan 0.000 0.464 15 T N 1.800 116.342 114.554 -0.021 0.000 2.685 15 T HA -0.207 4.143 4.350 0.000 0.000 0.268 15 T C 1.822 176.499 174.700 -0.038 0.000 1.034 15 T CA 1.107 63.196 62.100 -0.019 0.000 1.149 15 T CB -0.465 68.404 68.868 0.001 0.000 0.860 15 T HN 0.042 nan 8.240 nan 0.000 0.449 16 L N 1.630 122.826 121.223 -0.045 0.000 1.937 16 L HA -0.090 4.250 4.340 0.000 0.000 0.213 16 L C 2.249 179.078 176.870 -0.069 0.000 1.077 16 L CA 2.601 57.412 54.840 -0.048 0.000 0.758 16 L CB -1.479 40.560 42.059 -0.032 0.000 0.888 16 L HN 0.206 nan 8.230 nan 0.000 0.433 17 D N -0.315 120.014 120.400 -0.118 0.000 2.254 17 D HA -0.195 4.445 4.640 0.000 0.000 0.201 17 D C 2.008 178.252 176.300 -0.094 0.000 0.998 17 D CA 1.634 55.556 54.000 -0.131 0.000 0.885 17 D CB 0.161 40.817 40.800 -0.240 0.000 0.915 17 D HN 0.548 nan 8.370 nan 0.000 0.460 18 A N -0.164 122.606 122.820 -0.084 0.000 1.832 18 A HA -0.073 4.247 4.320 0.000 0.000 0.214 18 A C 2.295 179.854 177.584 -0.042 0.000 1.242 18 A CA 1.919 53.921 52.037 -0.058 0.000 0.603 18 A CB -1.157 17.813 19.000 -0.050 0.000 0.902 18 A HN 0.291 nan 8.150 nan 0.000 0.455 19 S N 0.653 116.331 115.700 -0.036 0.000 2.387 19 S HA -0.148 4.322 4.470 0.000 0.000 0.230 19 S C 2.071 176.654 174.600 -0.027 0.000 1.035 19 S CA 1.851 60.034 58.200 -0.028 0.000 1.014 19 S CB -0.903 62.281 63.200 -0.026 0.000 0.836 19 S HN 1.075 nan 8.310 nan 0.000 0.466 20 A N 1.374 124.175 122.820 -0.032 0.000 1.908 20 A HA -0.145 4.175 4.320 0.000 0.000 0.218 20 A C 2.216 179.785 177.584 -0.026 0.000 1.181 20 A CA 1.630 53.650 52.037 -0.028 0.000 0.627 20 A CB -0.873 18.108 19.000 -0.031 0.000 0.818 20 A HN 0.665 nan 8.150 nan 0.000 0.445 21 Q N -1.034 118.747 119.800 -0.031 0.000 2.431 21 Q HA -0.037 4.303 4.340 0.000 0.000 0.210 21 Q C 1.487 177.475 176.000 -0.022 0.000 0.958 21 Q CA 0.467 56.254 55.803 -0.027 0.000 0.957 21 Q CB 0.069 28.788 28.738 -0.032 0.000 1.007 21 Q HN 0.519 nan 8.270 nan 0.000 0.511 22 K N 0.488 120.876 120.400 -0.020 0.000 2.306 22 K HA 0.100 4.420 4.320 0.000 0.000 0.200 22 K C 0.830 177.422 176.600 -0.014 0.000 1.083 22 K CA 0.246 56.523 56.287 -0.016 0.000 0.959 22 K CB 0.232 32.722 32.500 -0.017 0.000 0.994 22 K HN 0.231 nan 8.250 nan 0.000 0.492 23 I N 2.688 123.250 120.570 -0.014 0.000 2.882 23 I HA -0.039 4.131 4.170 0.000 0.000 0.276 23 I C 0.519 176.630 176.117 -0.011 0.000 1.096 23 I CA -0.038 61.255 61.300 -0.012 0.000 1.872 23 I CB 0.095 38.087 38.000 -0.012 0.000 1.383 23 I HN -0.165 nan 8.210 nan 0.000 0.758 24 V N 0.006 119.913 119.914 -0.011 0.000 3.110 24 V HA -0.003 4.117 4.120 0.000 0.000 0.233 24 V C 1.811 177.900 176.094 -0.009 0.000 1.550 24 V CA 0.188 62.482 62.300 -0.010 0.000 1.186 24 V CB 0.293 32.109 31.823 -0.012 0.000 1.052 24 V HN 0.396 nan 8.190 nan 0.000 0.452 25 E N 1.935 122.129 120.200 -0.009 0.000 2.079 25 E HA 0.171 4.521 4.350 0.000 0.000 0.191 25 E C 1.652 178.248 176.600 -0.007 0.000 0.961 25 E CA 1.184 57.579 56.400 -0.008 0.000 0.823 25 E CB -0.074 29.621 29.700 -0.009 0.000 0.789 25 E HN 0.433 nan 8.360 nan 0.000 0.459 26 A N 0.798 123.613 122.820 -0.008 0.000 2.503 26 A HA 0.490 4.810 4.320 0.000 0.000 0.263 26 A C 1.236 178.816 177.584 -0.007 0.000 1.360 26 A CA 0.728 52.761 52.037 -0.007 0.000 0.969 26 A CB -0.393 18.602 19.000 -0.007 0.000 1.000 26 A HN 0.257 nan 8.150 nan 0.000 0.530 27 A N -1.053 121.763 122.820 -0.007 0.000 1.999 27 A HA 0.272 4.592 4.320 0.000 0.000 0.190 27 A C 1.705 179.286 177.584 -0.005 0.000 1.737 27 A CA 0.074 52.107 52.037 -0.006 0.000 1.257 27 A CB 0.218 19.213 19.000 -0.007 0.000 1.401 27 A HN 0.335 nan 8.150 nan 0.000 0.430 28 R N -0.147 120.350 120.500 -0.005 0.000 2.280 28 R HA 0.157 4.497 4.340 0.000 0.000 0.195 28 R C 2.110 178.408 176.300 -0.004 0.000 0.935 28 R CA 0.636 56.733 56.100 -0.005 0.000 1.033 28 R CB 0.104 30.401 30.300 -0.005 0.000 0.964 28 R HN 0.494 nan 8.270 nan 0.000 0.489 29 R N 0.218 120.716 120.500 -0.005 0.000 2.173 29 R HA -0.003 4.337 4.340 0.000 0.000 0.208 29 R C 1.334 177.631 176.300 -0.004 0.000 1.035 29 R CA 1.639 57.736 56.100 -0.004 0.000 1.004 29 R CB 0.240 30.537 30.300 -0.004 0.000 0.917 29 R HN 0.115 nan 8.270 nan 0.000 0.462 30 S N -1.157 114.541 115.700 -0.004 0.000 2.499 30 S HA 0.260 4.730 4.470 0.000 0.000 0.225 30 S C 0.897 175.495 174.600 -0.003 0.000 1.050 30 S CA -0.059 58.139 58.200 -0.004 0.000 0.928 30 S CB 0.599 63.797 63.200 -0.004 0.000 0.803 30 S HN 0.317 nan 8.310 nan 0.000 0.506 31 G N 0.405 109.203 108.800 -0.004 0.000 2.461 31 G HA2 0.648 4.608 3.960 0.000 0.000 0.329 31 G HA3 0.648 4.608 3.960 0.000 0.000 0.329 31 G C 0.823 175.721 174.900 -0.003 0.000 1.170 31 G CA -0.359 44.739 45.100 -0.003 0.000 0.935 31 G HN 0.357 nan 8.290 nan 0.000 0.492 32 A N 0.393 123.212 122.820 -0.003 0.000 1.908 32 A HA 0.018 4.338 4.320 0.000 0.000 0.211 32 A C 1.082 178.664 177.584 -0.003 0.000 1.225 32 A CA 1.340 53.375 52.037 -0.002 0.000 0.689 32 A CB -0.660 18.339 19.000 -0.002 0.000 0.843 32 A HN 0.632 nan 8.150 nan 0.000 0.472 33 Q N -1.883 117.916 119.800 -0.003 0.000 2.372 33 Q HA 0.586 4.926 4.340 0.000 0.000 0.273 33 Q C -1.872 174.126 176.000 -0.003 0.000 1.078 33 Q CA -0.612 55.189 55.803 -0.003 0.000 0.806 33 Q CB 2.821 31.557 28.738 -0.002 0.000 1.332 33 Q HN 0.204 nan 8.270 nan 0.000 0.435 34 V N 2.121 122.033 119.914 -0.003 0.000 2.320 34 V HA 0.151 4.271 4.120 0.000 0.000 0.268 34 V C -0.274 175.817 176.094 -0.004 0.000 1.021 34 V CA -0.766 61.532 62.300 -0.004 0.000 0.813 34 V CB 0.953 32.773 31.823 -0.004 0.000 1.054 34 V HN 0.918 nan 8.190 nan 0.000 0.444 35 S N 2.757 118.455 115.700 -0.003 0.000 2.711 35 S HA 0.091 4.561 4.470 0.000 0.000 0.320 35 S C 1.083 175.681 174.600 -0.003 0.000 1.240 35 S CA 0.197 58.396 58.200 -0.002 0.000 1.034 35 S CB 0.168 63.367 63.200 -0.001 0.000 0.741 35 S HN 1.190 nan 8.310 nan 0.000 0.496 36 G N 2.553 111.351 108.800 -0.003 0.000 2.760 36 G HA2 0.314 4.274 3.960 0.000 0.000 0.236 36 G HA3 0.314 4.274 3.960 0.000 0.000 0.236 36 G C -2.669 172.229 174.900 -0.003 0.000 1.243 36 G CA -1.105 43.993 45.100 -0.004 0.000 0.850 36 G HN 0.618 nan 8.290 nan 0.000 0.595 37 P HA 0.215 nan 4.420 nan 0.000 0.275 37 P C -0.043 177.257 177.300 0.000 0.000 1.276 37 P CA 0.071 63.169 63.100 -0.004 0.000 0.782 37 P CB 0.390 32.084 31.700 -0.010 0.000 0.851 38 I N 2.254 122.827 120.570 0.004 0.000 2.354 38 I HA 0.600 4.770 4.170 0.000 0.000 0.292 38 I C -2.624 173.502 176.117 0.016 0.000 0.989 38 I CA -3.243 58.062 61.300 0.009 0.000 1.188 38 I CB 2.099 40.104 38.000 0.008 0.000 1.342 38 I HN 0.078 nan 8.210 nan 0.000 0.457 39 P HA 0.387 nan 4.420 nan 0.000 0.291 39 P C -0.582 176.742 177.300 0.040 0.000 1.378 39 P CA -0.412 62.712 63.100 0.040 0.000 0.853 39 P CB 0.942 32.672 31.700 0.051 0.000 1.002 40 L N 4.170 125.415 121.223 0.037 0.000 2.436 40 L HA 0.465 4.805 4.340 0.000 0.000 0.265 40 L C -1.657 175.231 176.870 0.031 0.000 1.168 40 L CA -2.401 52.455 54.840 0.028 0.000 0.815 40 L CB -0.686 41.386 42.059 0.021 0.000 1.109 40 L HN 0.195 nan 8.230 nan 0.000 0.462 41 P HA -0.056 nan 4.420 nan 0.000 0.263 41 P C -0.396 176.895 177.300 -0.015 0.000 1.175 41 P CA 0.063 63.166 63.100 0.005 0.000 0.761 41 P CB 0.146 31.845 31.700 -0.002 0.000 0.794 42 T N 5.164 119.689 114.554 -0.048 0.000 2.840 42 T HA 0.098 4.448 4.350 0.000 0.000 0.276 42 T C 0.794 175.421 174.700 -0.122 0.000 0.912 42 T CA -0.479 61.535 62.100 -0.143 0.000 1.116 42 T CB -0.363 68.313 68.868 -0.319 0.000 0.895 42 T HN 0.227 nan 8.240 nan 0.000 0.570 43 R N 2.361 122.815 120.500 -0.076 0.000 2.566 43 R HA 0.097 4.437 4.340 0.000 0.000 0.273 43 R C -0.190 176.063 176.300 -0.078 0.000 0.981 43 R CA 0.006 56.076 56.100 -0.049 0.000 1.091 43 R CB 0.005 30.300 30.300 -0.009 0.000 0.924 43 R HN 0.350 nan 8.270 nan 0.000 0.411 44 V N 4.754 124.621 119.914 -0.080 0.000 2.555 44 V HA 0.369 4.489 4.120 0.000 0.000 0.302 44 V C 0.520 176.533 176.094 -0.135 0.000 1.038 44 V CA -0.734 61.494 62.300 -0.120 0.000 0.887 44 V CB 2.050 33.797 31.823 -0.127 0.000 0.991 44 V HN 0.518 nan 8.190 nan 0.000 0.434 45 R N 3.898 124.259 120.500 -0.232 0.000 2.547 45 R HA 0.389 4.729 4.340 0.000 0.000 0.280 45 R C -0.359 175.394 176.300 -0.912 0.000 1.630 45 R CA -0.422 55.460 56.100 -0.363 0.000 1.470 45 R CB 1.057 31.262 30.300 -0.158 0.000 1.178 45 R HN 0.658 nan 8.270 nan 0.000 0.591 46 R N 1.643 121.781 120.500 -0.603 0.000 2.438 46 R HA 0.314 4.654 4.340 0.000 0.000 0.287 46 R C -0.336 175.665 176.300 -0.498 0.000 1.077 46 R CA 0.273 56.015 56.100 -0.598 0.000 1.034 46 R CB 0.695 30.791 30.300 -0.341 0.000 0.993 46 R HN 0.198 nan 8.270 nan 0.000 0.459 47 F N 1.237 121.223 119.950 0.060 0.000 2.434 47 F HA 0.242 4.769 4.527 -0.000 0.000 0.367 47 F C 0.184 176.048 175.800 0.107 0.000 1.093 47 F CA -1.006 57.057 58.000 0.105 0.000 1.085 47 F CB 1.654 40.756 39.000 0.171 0.000 1.322 47 F HN 0.333 nan 8.300 nan 0.000 0.452 48 T N 2.814 117.495 114.554 0.211 0.000 2.909 48 T HA 0.583 4.933 4.350 0.000 0.000 0.289 48 T C -0.428 174.336 174.700 0.107 0.000 1.005 48 T CA -0.573 61.624 62.100 0.161 0.000 1.084 48 T CB 2.080 71.055 68.868 0.178 0.000 0.975 48 T HN 0.476 nan 8.240 nan 0.000 0.509 49 V N 2.484 122.412 119.914 0.024 0.000 3.225 49 V HA 0.422 4.542 4.120 0.000 0.000 0.293 49 V C -1.633 174.455 176.094 -0.011 0.000 1.405 49 V CA -1.287 61.032 62.300 0.032 0.000 1.038 49 V CB 1.691 33.569 31.823 0.093 0.000 1.123 49 V HN 0.736 nan 8.190 nan 0.000 0.447 50 I N 3.851 124.431 120.570 0.017 0.000 2.648 50 I HA 0.333 4.503 4.170 0.000 0.000 0.284 50 I C 1.629 177.764 176.117 0.031 0.000 1.153 50 I CA 0.491 61.803 61.300 0.019 0.000 1.426 50 I CB 0.188 38.213 38.000 0.041 0.000 1.381 50 I HN 0.817 nan 8.210 nan 0.000 0.571 51 R N 3.779 124.292 120.500 0.022 0.000 2.070 51 R HA 0.003 4.343 4.340 0.000 0.000 0.227 51 R C 1.118 177.464 176.300 0.077 0.000 1.147 51 R CA 1.067 57.187 56.100 0.033 0.000 0.924 51 R CB -0.482 29.823 30.300 0.008 0.000 0.827 51 R HN 0.862 nan 8.270 nan 0.000 0.431 52 G N 1.332 110.200 108.800 0.115 0.000 2.484 52 G HA2 0.023 3.983 3.960 0.000 0.000 0.235 52 G HA3 0.023 3.983 3.960 0.000 0.000 0.235 52 G C -1.738 173.259 174.900 0.161 0.000 1.282 52 G CA -0.855 44.352 45.100 0.178 0.000 0.857 52 G HN 0.270 nan 8.290 nan 0.000 0.571 53 P HA 0.118 nan 4.420 nan 0.000 0.253 53 P C 0.110 177.551 177.300 0.234 0.000 1.260 53 P CA 0.236 63.414 63.100 0.130 0.000 0.800 53 P CB 0.282 32.019 31.700 0.061 0.000 1.162 54 F N 2.014 121.963 119.950 -0.001 0.000 2.056 54 F HA 0.321 4.848 4.527 -0.000 0.000 0.210 54 F C 1.030 176.757 175.800 -0.122 0.000 1.238 54 F CA -0.062 57.895 58.000 -0.070 0.000 1.288 54 F CB 0.068 39.000 39.000 -0.114 0.000 1.811 54 F HN -0.304 nan 8.300 nan 0.000 0.251 55 K N 0.376 120.596 120.400 -0.299 0.000 2.792 55 K HA 0.230 4.550 4.320 0.000 0.000 0.207 55 K C -1.013 175.374 176.600 -0.355 0.000 1.103 55 K CA -0.192 55.842 56.287 -0.423 0.000 1.048 55 K CB 0.006 32.132 32.500 -0.624 0.000 0.777 55 K HN 0.314 nan 8.250 nan 0.000 0.468 56 H N 2.082 121.154 119.070 0.003 0.000 2.702 56 H HA 0.217 4.773 4.556 -0.000 0.000 0.252 56 H C 0.446 175.766 175.328 -0.013 0.000 1.493 56 H CA -0.523 55.525 56.048 0.000 0.000 1.273 56 H CB 0.990 30.767 29.762 0.024 0.000 1.537 56 H HN 0.007 nan 8.280 nan 0.000 0.547 57 K N 1.331 121.762 120.400 0.052 0.000 2.589 57 K HA -0.058 4.262 4.320 0.000 0.000 0.195 57 K C -0.221 176.388 176.600 0.014 0.000 1.040 57 K CA 0.700 56.998 56.287 0.018 0.000 0.950 57 K CB 0.140 32.635 32.500 -0.008 0.000 0.781 57 K HN 0.635 nan 8.250 nan 0.000 0.486 58 D N -1.821 118.598 120.400 0.030 0.000 2.758 58 D HA 0.114 4.754 4.640 0.000 0.000 0.262 58 D C -0.375 175.912 176.300 -0.021 0.000 1.113 58 D CA -0.246 53.751 54.000 -0.006 0.000 1.114 58 D CB 0.866 41.662 40.800 -0.006 0.000 1.363 58 D HN -0.112 nan 8.370 nan 0.000 0.617 59 S N -0.724 114.947 115.700 -0.048 0.000 3.368 59 S HA -0.295 4.175 4.470 0.000 0.000 0.381 59 S C 0.467 175.023 174.600 -0.073 0.000 0.975 59 S CA 0.790 58.951 58.200 -0.066 0.000 1.199 59 S CB -1.761 61.401 63.200 -0.062 0.000 0.902 59 S HN 0.390 nan 8.310 nan 0.000 0.472 60 R N 1.248 121.692 120.500 -0.094 0.000 2.900 60 R HA 0.672 5.012 4.340 0.000 0.000 0.198 60 R C 0.512 176.708 176.300 -0.175 0.000 1.053 60 R CA -0.473 55.563 56.100 -0.107 0.000 1.132 60 R CB 0.290 30.524 30.300 -0.110 0.000 1.041 60 R HN 0.650 nan 8.270 nan 0.000 0.499 61 E N 0.317 120.377 120.200 -0.234 0.000 2.378 61 E HA 0.184 4.534 4.350 0.000 0.000 0.283 61 E C -1.842 174.479 176.600 -0.464 0.000 0.979 61 E CA -0.609 55.588 56.400 -0.339 0.000 0.795 61 E CB 1.723 31.264 29.700 -0.265 0.000 1.221 61 E HN 0.809 nan 8.360 nan 0.000 0.428 62 H N 1.840 120.559 119.070 -0.584 0.000 2.996 62 H HA 0.692 5.248 4.556 0.000 0.000 0.368 62 H C -1.241 173.725 175.328 -0.604 0.000 1.185 62 H CA -1.025 54.625 56.048 -0.664 0.000 1.160 62 H CB 1.242 30.845 29.762 -0.264 0.000 1.820 62 H HN 0.362 nan 8.280 nan 0.000 0.547 63 F N -0.329 119.676 119.950 0.091 0.000 2.726 63 F HA 0.590 5.117 4.527 0.000 0.000 0.324 63 F C -0.716 174.969 175.800 -0.191 0.000 1.140 63 F CA -1.245 56.736 58.000 -0.031 0.000 0.964 63 F CB 2.048 41.070 39.000 0.036 0.000 1.399 63 F HN 0.741 nan 8.300 nan 0.000 0.491 64 E N 0.271 120.469 120.200 -0.005 0.000 2.456 64 E HA 0.604 4.954 4.350 0.000 0.000 0.276 64 E C -2.049 174.389 176.600 -0.270 0.000 0.981 64 E CA -1.202 54.975 56.400 -0.371 0.000 0.814 64 E CB 2.814 32.284 29.700 -0.383 0.000 1.382 64 E HN 0.569 nan 8.360 nan 0.000 0.459 65 L N 1.204 122.196 121.223 -0.385 0.000 2.335 65 L HA 0.373 4.713 4.340 0.000 0.000 0.268 65 L C -0.582 176.195 176.870 -0.155 0.000 1.037 65 L CA -0.320 54.404 54.840 -0.193 0.000 0.895 65 L CB 0.421 42.481 42.059 0.002 0.000 1.266 65 L HN 0.483 nan 8.230 nan 0.000 0.439 66 R N 2.609 123.038 120.500 -0.120 0.000 2.893 66 R HA 0.121 4.461 4.340 0.000 0.000 0.243 66 R C 0.056 176.384 176.300 0.046 0.000 1.481 66 R CA -0.056 55.987 56.100 -0.095 0.000 1.250 66 R CB -0.005 30.256 30.300 -0.066 0.000 1.213 66 R HN 0.653 nan 8.270 nan 0.000 0.609 67 T N 1.861 116.482 114.554 0.112 0.000 2.779 67 T HA 0.086 4.436 4.350 0.000 0.000 0.296 67 T C -0.084 174.657 174.700 0.067 0.000 0.938 67 T CA -0.327 61.971 62.100 0.329 0.000 1.119 67 T CB 0.234 69.291 68.868 0.315 0.000 0.891 67 T HN 0.482 nan 8.240 nan 0.000 0.526 68 H N 3.775 122.939 119.070 0.158 0.000 2.499 68 H HA 0.608 5.164 4.556 -0.000 0.000 0.352 68 H C 0.447 175.805 175.328 0.050 0.000 1.237 68 H CA -0.486 55.619 56.048 0.096 0.000 1.343 68 H CB 0.829 30.661 29.762 0.117 0.000 1.578 68 H HN 0.564 nan 8.280 nan 0.000 0.577 69 N N 0.423 119.232 118.700 0.181 0.000 2.509 69 N HA 0.568 5.308 4.740 0.000 0.000 0.280 69 N C -1.197 174.361 175.510 0.081 0.000 1.306 69 N CA -0.797 52.309 53.050 0.093 0.000 0.782 69 N CB 2.637 41.156 38.487 0.054 0.000 1.493 69 N HN 0.422 nan 8.380 nan 0.000 0.498 70 R N 0.218 120.744 120.500 0.043 0.000 2.764 70 R HA 0.439 4.779 4.340 0.000 0.000 0.250 70 R C -2.275 174.033 176.300 0.013 0.000 1.122 70 R CA -0.523 55.593 56.100 0.027 0.000 1.022 70 R CB 0.749 31.059 30.300 0.017 0.000 1.266 70 R HN 0.519 nan 8.270 nan 0.000 0.454 71 L N 3.894 125.123 121.223 0.010 0.000 2.386 71 L HA 0.834 5.174 4.340 0.000 0.000 0.271 71 L C -1.640 175.230 176.870 0.001 0.000 0.993 71 L CA -0.679 54.164 54.840 0.005 0.000 0.819 71 L CB 2.459 44.522 42.059 0.006 0.000 1.294 71 L HN 0.421 nan 8.230 nan 0.000 0.414 72 V N 3.810 123.723 119.914 -0.002 0.000 2.668 72 V HA 0.568 4.688 4.120 0.000 0.000 0.304 72 V C -1.376 174.716 176.094 -0.003 0.000 1.071 72 V CA -0.645 61.653 62.300 -0.003 0.000 0.894 72 V CB 2.018 33.837 31.823 -0.006 0.000 1.008 72 V HN 0.730 nan 8.190 nan 0.000 0.425 73 D N 4.054 124.453 120.400 -0.003 0.000 2.481 73 D HA 0.588 5.228 4.640 0.000 0.000 0.244 73 D C -0.303 175.996 176.300 -0.003 0.000 1.057 73 D CA -0.209 53.789 54.000 -0.002 0.000 0.848 73 D CB 2.613 43.412 40.800 -0.001 0.000 1.388 73 D HN 0.567 nan 8.370 nan 0.000 0.475 74 I N -0.772 119.796 120.570 -0.003 0.000 2.676 74 I HA 0.483 4.653 4.170 0.000 0.000 0.309 74 I C 0.951 177.067 176.117 -0.002 0.000 0.990 74 I CA -0.786 60.512 61.300 -0.003 0.000 1.168 74 I CB 1.871 39.869 38.000 -0.003 0.000 1.343 74 I HN 0.422 nan 8.210 nan 0.000 0.482 75 I N -0.066 120.503 120.570 -0.002 0.000 3.718 75 I HA 0.349 4.519 4.170 0.000 0.000 0.297 75 I C 0.249 176.365 176.117 -0.002 0.000 1.220 75 I CA 0.216 61.515 61.300 -0.002 0.000 1.381 75 I CB 0.271 38.270 38.000 -0.002 0.000 1.238 75 I HN 0.531 nan 8.210 nan 0.000 0.448 76 N N 3.446 122.145 118.700 -0.002 0.000 2.485 76 N HA 0.392 5.132 4.740 0.000 0.000 0.243 76 N C -2.605 172.904 175.510 -0.002 0.000 0.987 76 N CA -2.299 50.750 53.050 -0.002 0.000 0.940 76 N CB 1.154 39.639 38.487 -0.002 0.000 1.122 76 N HN 0.055 nan 8.380 nan 0.000 0.509 77 P HA 0.178 nan 4.420 nan 0.000 0.247 77 P C -1.107 176.192 177.300 -0.002 0.000 1.756 77 P CA -0.314 62.785 63.100 -0.002 0.000 1.117 77 P CB -0.306 31.393 31.700 -0.002 0.000 1.869 78 N N 1.625 120.324 118.700 -0.002 0.000 2.292 78 N HA 0.283 5.023 4.740 0.000 0.000 0.303 78 N C 0.782 176.290 175.510 -0.003 0.000 1.140 78 N CA -0.809 52.240 53.050 -0.002 0.000 0.788 78 N CB 1.738 40.224 38.487 -0.002 0.000 1.361 78 N HN -0.146 nan 8.380 nan 0.000 0.489 79 R N 0.775 121.274 120.500 -0.002 0.000 2.081 79 R HA -0.065 4.275 4.340 0.000 0.000 0.235 79 R C 1.674 177.972 176.300 -0.003 0.000 1.131 79 R CA 0.852 56.950 56.100 -0.003 0.000 0.960 79 R CB -0.724 29.575 30.300 -0.002 0.000 0.856 79 R HN 0.650 nan 8.270 nan 0.000 0.436 80 K N 0.782 121.180 120.400 -0.003 0.000 2.052 80 K HA -0.174 4.146 4.320 0.000 0.000 0.215 80 K C 1.953 178.551 176.600 -0.003 0.000 1.053 80 K CA 2.477 58.763 56.287 -0.003 0.000 0.934 80 K CB -0.324 32.174 32.500 -0.003 0.000 0.717 80 K HN 0.369 nan 8.250 nan 0.000 0.450 81 T N 1.695 116.247 114.554 -0.003 0.000 2.668 81 T HA -0.075 4.275 4.350 0.000 0.000 0.262 81 T C 1.952 176.649 174.700 -0.004 0.000 1.045 81 T CA 1.074 63.172 62.100 -0.004 0.000 1.152 81 T CB -0.363 68.503 68.868 -0.004 0.000 0.864 81 T HN 0.103 nan 8.240 nan 0.000 0.419 82 I N 2.122 122.690 120.570 -0.004 0.000 3.018 82 I HA -0.156 4.014 4.170 0.000 0.000 0.277 82 I C 2.281 178.396 176.117 -0.004 0.000 1.293 82 I CA 1.266 62.564 61.300 -0.004 0.000 1.427 82 I CB -1.115 36.883 38.000 -0.003 0.000 1.091 82 I HN 0.513 nan 8.210 nan 0.000 0.500 83 E N 1.077 121.274 120.200 -0.004 0.000 2.057 83 E HA -0.160 4.190 4.350 0.000 0.000 0.190 83 E C 1.393 177.991 176.600 -0.005 0.000 0.969 83 E CA 0.356 56.753 56.400 -0.004 0.000 0.812 83 E CB 0.190 29.888 29.700 -0.004 0.000 0.777 83 E HN 0.379 nan 8.360 nan 0.000 0.455 84 Q N 0.273 120.070 119.800 -0.005 0.000 2.452 84 Q HA 0.070 4.410 4.340 0.000 0.000 0.214 84 Q C 1.051 177.047 176.000 -0.006 0.000 0.966 84 Q CA 0.458 56.258 55.803 -0.006 0.000 0.964 84 Q CB 0.178 28.913 28.738 -0.006 0.000 0.992 84 Q HN 0.351 nan 8.270 nan 0.000 0.517 85 L N -2.612 118.607 121.223 -0.006 0.000 2.775 85 L HA 0.258 4.598 4.340 0.000 0.000 0.175 85 L C 1.228 178.094 176.870 -0.007 0.000 1.110 85 L CA -0.217 54.619 54.840 -0.007 0.000 0.862 85 L CB -0.264 41.791 42.059 -0.006 0.000 1.381 85 L HN 0.151 nan 8.230 nan 0.000 0.499 86 M N 0.992 120.588 119.600 -0.006 0.000 2.722 86 M HA -0.040 4.440 4.480 0.000 0.000 0.238 86 M C 1.341 177.638 176.300 -0.005 0.000 1.098 86 M CA 1.217 56.514 55.300 -0.006 0.000 1.062 86 M CB -0.591 32.006 32.600 -0.005 0.000 1.573 86 M HN 0.570 nan 8.290 nan 0.000 0.531 87 T N -3.748 110.803 114.554 -0.005 0.000 3.388 87 T HA 0.185 4.535 4.350 0.000 0.000 0.254 87 T C 0.219 174.916 174.700 -0.006 0.000 1.002 87 T CA -0.416 61.681 62.100 -0.005 0.000 1.164 87 T CB -0.445 68.420 68.868 -0.004 0.000 1.184 87 T HN 0.122 nan 8.240 nan 0.000 0.399 88 L N 3.919 125.139 121.223 -0.006 0.000 2.515 88 L HA 0.437 4.777 4.340 0.000 0.000 0.281 88 L C -1.257 175.608 176.870 -0.008 0.000 1.131 88 L CA -0.129 54.707 54.840 -0.006 0.000 0.905 88 L CB -0.648 41.407 42.059 -0.006 0.000 1.246 88 L HN 0.253 nan 8.230 nan 0.000 0.463 89 D N 4.582 124.978 120.400 -0.008 0.000 2.326 89 D HA 0.530 5.170 4.640 0.000 0.000 0.248 89 D C 0.011 176.305 176.300 -0.009 0.000 1.001 89 D CA -0.163 53.832 54.000 -0.009 0.000 0.961 89 D CB 2.197 42.991 40.800 -0.009 0.000 1.183 89 D HN 0.528 nan 8.370 nan 0.000 0.502 90 L N 0.538 121.755 121.223 -0.011 0.000 3.659 90 L HA 0.102 4.442 4.340 0.000 0.000 0.372 90 L C -2.338 174.524 176.870 -0.013 0.000 1.332 90 L CA -0.530 54.303 54.840 -0.011 0.000 1.045 90 L CB 0.945 42.997 42.059 -0.011 0.000 1.360 90 L HN 0.192 nan 8.230 nan 0.000 0.600 91 P HA 0.059 nan 4.420 nan 0.000 0.271 91 P C 1.054 178.345 177.300 -0.016 0.000 1.380 91 P CA 0.173 63.262 63.100 -0.019 0.000 0.992 91 P CB 1.209 32.895 31.700 -0.023 0.000 1.230 92 T N 1.985 116.532 114.554 -0.013 0.000 2.778 92 T HA -0.094 4.256 4.350 0.000 0.000 0.269 92 T C 1.212 175.909 174.700 -0.005 0.000 1.050 92 T CA 2.118 64.214 62.100 -0.006 0.000 1.137 92 T CB -0.392 68.476 68.868 -0.001 0.000 0.860 92 T HN 0.604 nan 8.240 nan 0.000 0.468 93 G N -0.253 108.537 108.800 -0.017 0.000 4.731 93 G HA2 0.325 4.285 3.960 0.000 0.000 0.219 93 G HA3 0.325 4.285 3.960 0.000 0.000 0.219 93 G C -0.311 174.548 174.900 -0.068 0.000 0.668 93 G CA -0.057 45.027 45.100 -0.027 0.000 0.964 93 G HN 0.451 nan 8.290 nan 0.000 0.679 94 V N 0.435 120.311 119.914 -0.063 0.000 2.997 94 V HA 0.715 4.835 4.120 0.000 0.000 0.311 94 V C 0.282 176.328 176.094 -0.080 0.000 1.066 94 V CA -0.582 61.666 62.300 -0.086 0.000 1.039 94 V CB 1.926 33.714 31.823 -0.057 0.000 1.081 94 V HN 0.290 nan 8.190 nan 0.000 0.467 95 E N 2.158 122.305 120.200 -0.088 0.000 2.222 95 E HA 0.588 4.938 4.350 0.000 0.000 0.267 95 E C -1.147 175.427 176.600 -0.043 0.000 0.963 95 E CA -0.631 55.730 56.400 -0.066 0.000 0.837 95 E CB 1.443 31.098 29.700 -0.075 0.000 1.183 95 E HN 0.501 nan 8.360 nan 0.000 0.403 96 I N 0.595 121.145 120.570 -0.033 0.000 2.500 96 I HA 0.536 4.706 4.170 0.000 0.000 0.286 96 I C -0.887 175.219 176.117 -0.018 0.000 1.063 96 I CA -0.786 60.500 61.300 -0.023 0.000 1.062 96 I CB 1.386 39.374 38.000 -0.020 0.000 1.223 96 I HN 0.343 nan 8.210 nan 0.000 0.435 97 E N 5.514 125.706 120.200 -0.014 0.000 2.151 97 E HA 0.505 4.855 4.350 0.000 0.000 0.275 97 E C -0.976 175.620 176.600 -0.008 0.000 0.936 97 E CA -0.754 55.640 56.400 -0.010 0.000 0.777 97 E CB 2.953 32.648 29.700 -0.008 0.000 1.108 97 E HN 0.520 nan 8.360 nan 0.000 0.401 98 I N 3.938 124.504 120.570 -0.007 0.000 2.330 98 I HA 0.188 4.358 4.170 0.000 0.000 0.286 98 I C 0.098 176.212 176.117 -0.004 0.000 1.025 98 I CA -0.251 61.046 61.300 -0.005 0.000 1.197 98 I CB 0.416 38.413 38.000 -0.006 0.000 1.358 98 I HN 0.016 nan 8.210 nan 0.000 0.467 99 K N 3.622 124.020 120.400 -0.003 0.000 2.443 99 K HA 0.853 5.173 4.320 0.000 0.000 0.251 99 K C -0.756 175.843 176.600 -0.002 0.000 0.972 99 K CA -0.662 55.624 56.287 -0.002 0.000 0.833 99 K CB 2.599 35.098 32.500 -0.001 0.000 1.317 99 K HN 0.596 nan 8.250 nan 0.000 0.441 100 T N -2.711 111.842 114.554 -0.001 0.000 2.889 100 T HA 0.878 5.228 4.350 0.000 0.000 0.315 100 T C -0.327 174.373 174.700 -0.000 0.000 1.291 100 T CA -0.664 61.435 62.100 -0.001 0.000 1.028 100 T CB 1.221 70.088 68.868 -0.001 0.000 1.235 100 T HN 0.623 nan 8.240 nan 0.000 0.491 101 V N 0.000 119.914 119.914 -0.000 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