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 1pf9_1_U DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 1.696 120.390 118.700 -0.010 0.000 2.538 2 N HA 0.823 5.563 4.740 -0.000 0.000 0.292 2 N C -1.036 174.465 175.510 -0.015 0.000 1.262 2 N CA -0.311 52.732 53.050 -0.012 0.000 0.976 2 N CB 1.351 39.832 38.487 -0.010 0.000 1.161 2 N HN 0.719 nan 8.380 nan 0.000 0.598 3 I N -2.086 118.473 120.570 -0.018 0.000 2.603 3 I HA 0.490 4.660 4.170 -0.000 0.000 0.300 3 I C -0.014 176.089 176.117 -0.024 0.000 1.017 3 I CA -0.863 60.423 61.300 -0.024 0.000 1.098 3 I CB 1.449 39.431 38.000 -0.029 0.000 1.279 3 I HN 0.554 nan 8.210 nan 0.000 0.437 4 R N 4.980 125.464 120.500 -0.028 0.000 2.352 4 R HA 0.560 4.900 4.340 -0.000 0.000 0.304 4 R C -2.640 173.635 176.300 -0.041 0.000 1.104 4 R CA -1.550 54.533 56.100 -0.027 0.000 0.991 4 R CB 0.710 30.998 30.300 -0.020 0.000 1.140 4 R HN 0.518 nan 8.270 nan 0.000 0.540 5 P HA 0.014 nan 4.420 nan 0.000 0.271 5 P C -0.656 176.591 177.300 -0.088 0.000 1.218 5 P CA -0.345 62.714 63.100 -0.067 0.000 0.780 5 P CB 0.842 32.508 31.700 -0.057 0.000 0.901 6 L N 5.000 126.129 121.223 -0.157 0.000 2.352 6 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 6 L C -0.030 176.543 176.870 -0.494 0.000 1.109 6 L CA -0.183 54.479 54.840 -0.295 0.000 0.952 6 L CB -1.700 40.145 42.059 -0.356 0.000 1.314 6 L HN 0.790 nan 8.230 nan 0.000 0.427 7 H N 1.622 120.686 119.070 -0.010 0.000 2.839 7 H HA -0.268 4.288 4.556 -0.000 0.000 0.260 7 H C 0.642 175.964 175.328 -0.009 0.000 0.699 7 H CA 0.918 56.961 56.048 -0.008 0.000 0.823 7 H CB -1.033 28.725 29.762 -0.006 0.000 1.403 7 H HN 0.861 nan 8.280 nan 0.000 0.266 8 D N -0.327 120.153 120.400 0.132 0.000 2.235 8 D HA -0.257 4.383 4.640 -0.000 0.000 0.173 8 D C -0.091 176.223 176.300 0.023 0.000 1.522 8 D CA 1.577 55.628 54.000 0.085 0.000 1.559 8 D CB -0.540 40.342 40.800 0.136 0.000 1.362 8 D HN 0.829 nan 8.370 nan 0.000 0.511 9 R N 0.256 120.746 120.500 -0.016 0.000 2.543 9 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 9 R C -0.297 175.977 176.300 -0.044 0.000 1.074 9 R CA -0.220 55.852 56.100 -0.048 0.000 1.076 9 R CB 1.171 31.421 30.300 -0.084 0.000 0.993 9 R HN 0.169 nan 8.270 nan 0.000 0.459 10 V N 4.364 124.245 119.914 -0.055 0.000 2.588 10 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 10 V C 0.436 176.484 176.094 -0.076 0.000 1.042 10 V CA -0.764 61.504 62.300 -0.053 0.000 0.877 10 V CB 2.165 33.963 31.823 -0.043 0.000 0.996 10 V HN 0.564 nan 8.190 nan 0.000 0.425 11 I N 5.400 125.933 120.570 -0.061 0.000 2.304 11 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 11 I C -0.093 175.989 176.117 -0.057 0.000 1.018 11 I CA -0.410 60.850 61.300 -0.067 0.000 1.260 11 I CB 1.484 39.453 38.000 -0.052 0.000 1.390 11 I HN 0.605 nan 8.210 nan 0.000 0.475 12 V N 4.028 123.895 119.914 -0.079 0.000 3.126 12 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 12 V C -0.807 175.269 176.094 -0.031 0.000 1.138 12 V CA -0.876 61.395 62.300 -0.049 0.000 1.034 12 V CB 2.067 33.854 31.823 -0.061 0.000 1.075 12 V HN 0.779 nan 8.190 nan 0.000 0.442 13 K N 1.785 122.194 120.400 0.016 0.000 2.324 13 K HA 0.628 4.948 4.320 -0.000 0.000 0.253 13 K C -0.523 176.126 176.600 0.082 0.000 0.932 13 K CA -0.868 55.438 56.287 0.032 0.000 0.799 13 K CB 2.668 35.180 32.500 0.020 0.000 1.154 13 K HN 0.811 nan 8.250 nan 0.000 0.425 14 R N 1.883 122.439 120.500 0.094 0.000 2.726 14 R HA 0.200 4.540 4.340 -0.000 0.000 0.272 14 R C -0.171 176.175 176.300 0.076 0.000 1.097 14 R CA 0.004 56.182 56.100 0.132 0.000 1.198 14 R CB 0.778 31.157 30.300 0.131 0.000 1.114 14 R HN 0.675 nan 8.270 nan 0.000 0.550 15 K N 0.670 121.105 120.400 0.058 0.000 2.296 15 K HA 0.223 4.543 4.320 -0.000 0.000 0.243 15 K C -0.772 175.836 176.600 0.013 0.000 1.082 15 K CA -0.893 55.410 56.287 0.027 0.000 0.929 15 K CB 0.494 33.003 32.500 0.015 0.000 1.353 15 K HN 0.410 nan 8.250 nan 0.000 0.536 16 E N 2.042 122.244 120.200 0.003 0.000 2.265 16 E HA 0.054 4.404 4.350 -0.000 0.000 0.272 16 E C -0.596 176.001 176.600 -0.005 0.000 1.067 16 E CA -0.009 56.391 56.400 0.001 0.000 0.900 16 E CB 0.435 30.135 29.700 -0.001 0.000 1.017 16 E HN 0.207 nan 8.360 nan 0.000 0.431 17 V N 4.994 124.908 119.914 -0.001 0.000 2.416 17 V HA -0.112 4.008 4.120 -0.000 0.000 0.260 17 V C 0.793 176.883 176.094 -0.007 0.000 1.018 17 V CA 0.603 62.901 62.300 -0.003 0.000 1.120 17 V CB -1.320 30.504 31.823 0.002 0.000 1.081 17 V HN 0.773 nan 8.190 nan 0.000 0.474 18 E N 2.168 122.361 120.200 -0.012 0.000 2.291 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.181 18 E C 0.340 176.934 176.600 -0.009 0.000 1.480 18 E CA 0.378 56.770 56.400 -0.012 0.000 0.674 18 E CB -0.718 28.977 29.700 -0.010 0.000 1.108 18 E HN 0.842 nan 8.360 nan 0.000 0.357 19 T N 2.072 116.620 114.554 -0.010 0.000 2.822 19 T HA -0.020 4.330 4.350 -0.000 0.000 0.288 19 T C 0.567 175.263 174.700 -0.007 0.000 0.991 19 T CA 0.125 62.220 62.100 -0.008 0.000 1.176 19 T CB 0.328 69.191 68.868 -0.008 0.000 0.951 19 T HN 0.107 nan 8.240 nan 0.000 0.526 20 K N 3.187 123.584 120.400 -0.005 0.000 2.054 20 K HA 0.143 4.463 4.320 -0.000 0.000 0.242 20 K C 1.035 177.632 176.600 -0.005 0.000 1.157 20 K CA -0.132 56.152 56.287 -0.005 0.000 1.079 20 K CB -0.170 32.328 32.500 -0.003 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.369 115.327 115.700 -0.006 0.000 2.597 21 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 21 S C 0.750 175.346 174.600 -0.006 0.000 1.040 21 S CA -0.172 58.025 58.200 -0.006 0.000 1.187 21 S CB -0.044 63.153 63.200 -0.006 0.000 0.988 21 S HN 0.347 nan 8.310 nan 0.000 0.490 22 A N 1.508 124.323 122.820 -0.008 0.000 2.586 22 A HA 0.490 4.810 4.320 -0.000 0.000 0.231 22 A C 1.695 179.275 177.584 -0.007 0.000 1.055 22 A CA 0.877 52.909 52.037 -0.008 0.000 0.756 22 A CB -1.175 17.819 19.000 -0.010 0.000 0.988 22 A HN 1.970 nan 8.150 nan 0.000 0.509 23 G N 0.109 108.905 108.800 -0.007 0.000 2.205 23 G HA2 0.130 4.090 3.960 -0.000 0.000 0.261 23 G HA3 0.130 4.090 3.960 -0.000 0.000 0.261 23 G C 1.499 176.397 174.900 -0.005 0.000 0.980 23 G CA 1.122 46.218 45.100 -0.006 0.000 0.632 23 G HN 2.998 nan 8.290 nan 0.000 0.533 24 G N -0.443 108.354 108.800 -0.005 0.000 2.344 24 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.215 24 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.215 24 G C 0.923 175.820 174.900 -0.004 0.000 1.293 24 G CA 0.313 45.410 45.100 -0.004 0.000 1.305 24 G HN 0.915 nan 8.290 nan 0.000 0.484 25 I N 2.062 122.630 120.570 -0.003 0.000 2.852 25 I HA 0.136 4.306 4.170 -0.000 0.000 0.264 25 I C 1.101 177.216 176.117 -0.003 0.000 1.179 25 I CA 0.263 61.562 61.300 -0.003 0.000 1.480 25 I CB 0.125 38.123 38.000 -0.002 0.000 1.111 25 I HN 0.125 nan 8.210 nan 0.000 0.441 26 V N 3.056 122.968 119.914 -0.003 0.000 2.540 26 V HA -0.117 4.003 4.120 -0.000 0.000 0.297 26 V C 0.581 176.673 176.094 -0.003 0.000 1.024 26 V CA 0.049 62.347 62.300 -0.003 0.000 1.105 26 V CB 0.803 32.624 31.823 -0.003 0.000 0.938 26 V HN 0.193 nan 8.190 nan 0.000 0.482 27 L N 5.184 126.405 121.223 -0.003 0.000 2.873 27 L HA 0.132 4.472 4.340 -0.000 0.000 0.236 27 L C 1.415 178.283 176.870 -0.003 0.000 1.375 27 L CA 0.561 55.400 54.840 -0.003 0.000 1.239 27 L CB -0.387 41.671 42.059 -0.002 0.000 1.603 27 L HN 0.919 nan 8.230 nan 0.000 0.430 28 T N 0.214 114.765 114.554 -0.004 0.000 2.397 28 T HA -0.021 4.329 4.350 -0.000 0.000 0.222 28 T C 1.036 175.734 174.700 -0.004 0.000 1.150 28 T CA 0.283 62.381 62.100 -0.004 0.000 2.243 28 T CB -0.701 68.164 68.868 -0.006 0.000 1.078 28 T HN 0.616 nan 8.240 nan 0.000 0.436 29 G N 4.305 113.103 108.800 -0.003 0.000 2.554 29 G HA2 0.275 4.235 3.960 -0.000 0.000 0.238 29 G HA3 0.275 4.235 3.960 -0.000 0.000 0.238 29 G C 0.218 175.116 174.900 -0.003 0.000 1.259 29 G CA -0.633 44.465 45.100 -0.002 0.000 0.843 29 G HN 0.818 nan 8.290 nan 0.000 0.582 30 S N 0.066 115.765 115.700 -0.002 0.000 2.673 30 S HA 0.207 4.677 4.470 -0.000 0.000 0.308 30 S C 1.253 175.852 174.600 -0.002 0.000 1.246 30 S CA 0.269 58.468 58.200 -0.002 0.000 1.077 30 S CB 0.299 63.498 63.200 -0.001 0.000 0.814 30 S HN 1.015 nan 8.310 nan 0.000 0.503 31 A N 4.316 127.134 122.820 -0.003 0.000 2.462 31 A HA 0.615 4.935 4.320 -0.000 0.000 0.261 31 A C 1.013 178.597 177.584 -0.001 0.000 1.323 31 A CA 0.315 52.350 52.037 -0.002 0.000 0.913 31 A CB -0.801 18.197 19.000 -0.003 0.000 1.028 31 A HN 1.949 nan 8.150 nan 0.000 0.511 32 A N -1.938 120.882 122.820 0.000 0.000 2.815 32 A HA 0.205 4.525 4.320 -0.000 0.000 0.292 32 A C 0.518 178.103 177.584 0.002 0.000 1.457 32 A CA 1.005 53.043 52.037 0.002 0.000 0.735 32 A CB -1.919 17.082 19.000 0.003 0.000 1.056 32 A HN 2.263 nan 8.150 nan 0.000 0.474 33 A N -0.895 121.925 122.820 -0.001 0.000 2.483 33 A HA 0.959 5.279 4.320 -0.000 0.000 0.286 33 A C -0.069 177.514 177.584 -0.003 0.000 1.207 33 A CA 0.162 52.198 52.037 -0.003 0.000 0.764 33 A CB 1.050 20.046 19.000 -0.008 0.000 1.341 33 A HN 0.998 nan 8.150 nan 0.000 0.428 34 K N -0.850 119.545 120.400 -0.007 0.000 2.158 34 K HA 0.763 5.083 4.320 -0.000 0.000 0.243 34 K C -0.328 176.255 176.600 -0.029 0.000 1.079 34 K CA -0.099 56.184 56.287 -0.007 0.000 0.920 34 K CB 1.709 34.214 32.500 0.009 0.000 1.400 34 K HN 0.803 nan 8.250 nan 0.000 0.561 35 S N -1.387 114.289 115.700 -0.039 0.000 2.568 35 S HA 0.419 4.889 4.470 -0.000 0.000 0.293 35 S C -0.124 174.363 174.600 -0.187 0.000 1.089 35 S CA -0.308 57.841 58.200 -0.084 0.000 0.945 35 S CB 1.192 64.361 63.200 -0.053 0.000 1.077 35 S HN 0.641 nan 8.310 nan 0.000 0.485 36 T N 0.908 115.281 114.554 -0.302 0.000 3.023 36 T HA 0.387 4.737 4.350 -0.000 0.000 0.253 36 T C 0.523 174.783 174.700 -0.734 0.000 1.038 36 T CA -0.201 61.498 62.100 -0.667 0.000 0.962 36 T CB -0.012 68.567 68.868 -0.482 0.000 1.018 36 T HN 0.436 nan 8.240 nan 0.000 0.521 37 R N 0.956 121.267 120.500 -0.315 0.000 2.500 37 R HA 0.735 5.075 4.340 -0.000 0.000 0.275 37 R C 0.398 176.703 176.300 0.008 0.000 1.051 37 R CA 0.316 56.331 56.100 -0.142 0.000 1.088 37 R CB 1.155 31.412 30.300 -0.071 0.000 1.063 37 R HN 0.438 nan 8.270 nan 0.000 0.511 38 G N 0.145 109.010 108.800 0.108 0.000 2.601 38 G HA2 0.260 4.220 3.960 -0.000 0.000 0.291 38 G HA3 0.260 4.220 3.960 -0.000 0.000 0.291 38 G C -1.651 173.319 174.900 0.117 0.000 1.456 38 G CA -0.650 44.555 45.100 0.175 0.000 0.804 38 G HN 0.462 nan 8.290 nan 0.000 0.499 39 E N 0.152 120.401 120.200 0.083 0.000 2.156 39 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 39 E C -0.191 176.433 176.600 0.039 0.000 0.965 39 E CA -0.579 55.851 56.400 0.051 0.000 0.789 39 E CB 1.706 31.427 29.700 0.034 0.000 1.098 39 E HN 0.249 nan 8.360 nan 0.000 0.397 40 V N 6.769 126.702 119.914 0.032 0.000 2.479 40 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 40 V C 1.021 177.119 176.094 0.007 0.000 1.031 40 V CA 0.389 62.698 62.300 0.015 0.000 1.038 40 V CB 0.631 32.464 31.823 0.017 0.000 0.981 40 V HN 0.746 nan 8.190 nan 0.000 0.478 41 L N 3.822 125.044 121.223 -0.003 0.000 2.467 41 L HA 0.605 4.945 4.340 -0.000 0.000 0.213 41 L C 0.908 177.773 176.870 -0.009 0.000 1.053 41 L CA 0.667 55.503 54.840 -0.005 0.000 0.847 41 L CB -0.025 42.029 42.059 -0.009 0.000 1.075 41 L HN 0.691 nan 8.230 nan 0.000 0.479 42 A N -0.178 122.633 122.820 -0.014 0.000 2.539 42 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 42 A C -1.295 176.279 177.584 -0.016 0.000 1.073 42 A CA -0.417 51.611 52.037 -0.015 0.000 0.700 42 A CB 2.007 20.995 19.000 -0.019 0.000 1.296 42 A HN -0.176 nan 8.150 nan 0.000 0.405 43 V N 0.502 120.410 119.914 -0.010 0.000 2.789 43 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 43 V C 0.762 176.855 176.094 -0.002 0.000 1.073 43 V CA -0.153 62.144 62.300 -0.006 0.000 0.921 43 V CB 2.011 33.835 31.823 0.002 0.000 1.009 43 V HN 1.363 nan 8.190 nan 0.000 0.426 44 G N 1.508 110.310 108.800 0.003 0.000 2.476 44 G HA2 0.292 4.252 3.960 -0.000 0.000 0.286 44 G HA3 0.292 4.252 3.960 -0.000 0.000 0.286 44 G C 0.709 175.635 174.900 0.043 0.000 1.177 44 G CA -0.459 44.652 45.100 0.019 0.000 0.870 44 G HN 0.679 nan 8.290 nan 0.000 0.528 45 N N 0.516 119.254 118.700 0.062 0.000 2.073 45 N HA -0.114 4.626 4.740 -0.000 0.000 0.199 45 N C 1.176 176.715 175.510 0.049 0.000 1.023 45 N CA 1.971 55.054 53.050 0.055 0.000 0.880 45 N CB -0.325 38.201 38.487 0.064 0.000 1.052 45 N HN 1.120 nan 8.380 nan 0.000 0.449 46 G N -0.940 107.907 108.800 0.077 0.000 2.337 46 G HA2 0.020 3.980 3.960 -0.000 0.000 0.310 46 G HA3 0.020 3.980 3.960 -0.000 0.000 0.310 46 G C -1.122 173.808 174.900 0.049 0.000 1.534 46 G CA -0.853 44.280 45.100 0.055 0.000 0.982 46 G HN 0.226 nan 8.290 nan 0.000 0.672 47 R N 0.025 120.550 120.500 0.042 0.000 2.500 47 R HA 0.060 4.400 4.340 -0.000 0.000 0.281 47 R C 0.920 177.187 176.300 -0.055 0.000 0.953 47 R CA 0.422 56.532 56.100 0.017 0.000 1.108 47 R CB -0.012 30.300 30.300 0.020 0.000 0.901 47 R HN 0.454 nan 8.270 nan 0.000 0.410 48 I N 4.427 124.919 120.570 -0.130 0.000 3.783 48 I HA -0.031 4.139 4.170 -0.000 0.000 0.310 48 I C 0.958 177.023 176.117 -0.087 0.000 1.274 48 I CA -0.180 61.026 61.300 -0.158 0.000 1.294 48 I CB 0.075 37.892 38.000 -0.304 0.000 1.051 48 I HN 0.508 nan 8.210 nan 0.000 0.435 49 L N 2.024 123.214 121.223 -0.055 0.000 2.586 49 L HA -0.207 4.133 4.340 -0.000 0.000 0.307 49 L C 1.179 178.033 176.870 -0.025 0.000 1.274 49 L CA 1.052 55.874 54.840 -0.029 0.000 0.857 49 L CB -0.020 42.033 42.059 -0.010 0.000 1.099 49 L HN 0.403 nan 8.230 nan 0.000 0.525 50 E N 1.695 121.884 120.200 -0.018 0.000 2.637 50 E HA -0.364 3.986 4.350 -0.000 0.000 0.265 50 E C 0.830 177.419 176.600 -0.019 0.000 1.073 50 E CA 0.656 57.047 56.400 -0.015 0.000 0.778 50 E CB -0.579 29.115 29.700 -0.011 0.000 1.362 50 E HN 0.914 nan 8.360 nan 0.000 0.413 51 N N -1.332 117.353 118.700 -0.025 0.000 3.348 51 N HA -0.284 4.456 4.740 -0.000 0.000 0.192 51 N C 0.449 175.942 175.510 -0.028 0.000 0.298 51 N CA 2.850 55.883 53.050 -0.027 0.000 2.113 51 N CB -1.625 36.850 38.487 -0.019 0.000 1.347 51 N HN 0.580 nan 8.380 nan 0.000 0.389 52 G N 1.085 109.873 108.800 -0.020 0.000 2.101 52 G HA2 0.277 4.237 3.960 -0.000 0.000 0.262 52 G HA3 0.277 4.237 3.960 -0.000 0.000 0.262 52 G C -0.201 174.687 174.900 -0.020 0.000 1.041 52 G CA 1.222 46.312 45.100 -0.018 0.000 1.002 52 G HN 0.923 nan 8.290 nan 0.000 0.403 53 E N -0.374 119.813 120.200 -0.022 0.000 9.214 53 E HA -0.183 4.167 4.350 -0.000 0.000 0.465 53 E C -0.506 176.074 176.600 -0.032 0.000 1.407 53 E CA 0.947 57.334 56.400 -0.022 0.000 2.446 53 E CB -0.586 29.105 29.700 -0.015 0.000 1.031 53 E HN 0.705 nan 8.360 nan 0.000 0.329 54 V N 1.526 121.422 119.914 -0.030 0.000 2.462 54 V HA 0.272 4.392 4.120 -0.000 0.000 0.288 54 V C -0.257 175.824 176.094 -0.020 0.000 1.020 54 V CA -0.751 61.526 62.300 -0.038 0.000 0.857 54 V CB 1.332 33.124 31.823 -0.051 0.000 1.013 54 V HN 0.550 nan 8.190 nan 0.000 0.431 55 K N 5.469 125.860 120.400 -0.016 0.000 2.322 55 K HA 0.462 4.782 4.320 -0.000 0.000 0.283 55 K C -2.626 173.976 176.600 0.003 0.000 1.042 55 K CA -1.344 54.940 56.287 -0.005 0.000 0.958 55 K CB 1.282 33.781 32.500 -0.002 0.000 0.984 55 K HN 0.299 nan 8.250 nan 0.000 0.473 56 P HA 0.063 nan 4.420 nan 0.000 0.271 56 P C -0.253 177.056 177.300 0.014 0.000 1.244 56 P CA -0.289 62.817 63.100 0.011 0.000 0.793 56 P CB 0.577 32.282 31.700 0.009 0.000 0.984 57 L N 0.870 122.103 121.223 0.016 0.000 2.343 57 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 57 L C 1.006 177.885 176.870 0.014 0.000 1.056 57 L CA -0.223 54.627 54.840 0.017 0.000 0.804 57 L CB 0.415 42.485 42.059 0.018 0.000 1.203 57 L HN 0.222 nan 8.230 nan 0.000 0.440 58 D N 0.139 120.548 120.400 0.015 0.000 2.349 58 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 58 D C 0.081 176.391 176.300 0.016 0.000 1.029 58 D CA 0.350 54.359 54.000 0.014 0.000 0.879 58 D CB 0.293 41.102 40.800 0.015 0.000 0.906 58 D HN 0.238 nan 8.370 nan 0.000 0.528 59 V N -0.820 119.104 119.914 0.016 0.000 2.398 59 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 59 V C -0.070 176.032 176.094 0.013 0.000 1.026 59 V CA -1.134 61.176 62.300 0.017 0.000 0.868 59 V CB 1.562 33.398 31.823 0.021 0.000 0.982 59 V HN -0.053 nan 8.190 nan 0.000 0.443 60 K N 3.319 123.726 120.400 0.013 0.000 2.090 60 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 60 K C -0.573 176.032 176.600 0.009 0.000 0.995 60 K CA -0.817 55.476 56.287 0.010 0.000 0.914 60 K CB 1.792 34.298 32.500 0.009 0.000 1.057 60 K HN 0.465 nan 8.250 nan 0.000 0.462 61 V N 1.626 121.544 119.914 0.007 0.000 2.434 61 V HA 0.167 4.287 4.120 -0.000 0.000 0.281 61 V C 1.215 177.313 176.094 0.007 0.000 1.005 61 V CA 1.601 63.904 62.300 0.005 0.000 1.089 61 V CB -0.423 31.402 31.823 0.003 0.000 0.978 61 V HN 1.144 nan 8.190 nan 0.000 0.474 62 G N 3.663 112.469 108.800 0.009 0.000 2.175 62 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.182 62 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.182 62 G C -0.142 174.767 174.900 0.015 0.000 1.003 62 G CA -0.305 44.802 45.100 0.011 0.000 0.666 62 G HN 0.608 nan 8.290 nan 0.000 0.506 63 D N 0.375 120.785 120.400 0.018 0.000 2.362 63 D HA 0.475 5.115 4.640 -0.000 0.000 0.242 63 D C 0.898 177.216 176.300 0.030 0.000 1.132 63 D CA 0.241 54.254 54.000 0.022 0.000 0.907 63 D CB 1.076 41.891 40.800 0.024 0.000 1.195 63 D HN 0.321 nan 8.370 nan 0.000 0.429 64 I N 1.284 121.871 120.570 0.029 0.000 2.331 64 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 64 I C 0.072 176.214 176.117 0.042 0.000 0.998 64 I CA -0.747 60.574 61.300 0.035 0.000 1.267 64 I CB 1.263 39.277 38.000 0.022 0.000 1.386 64 I HN 0.006 nan 8.210 nan 0.000 0.476 65 V N 4.192 124.145 119.914 0.066 0.000 2.789 65 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 65 V C -0.515 175.623 176.094 0.074 0.000 1.073 65 V CA -0.833 61.517 62.300 0.082 0.000 0.921 65 V CB 1.961 33.857 31.823 0.121 0.000 1.009 65 V HN 0.531 nan 8.190 nan 0.000 0.426 66 I N 5.168 125.755 120.570 0.029 0.000 2.315 66 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 66 I C -0.204 175.927 176.117 0.022 0.000 1.006 66 I CA -0.146 61.119 61.300 -0.058 0.000 1.265 66 I CB 0.927 38.890 38.000 -0.062 0.000 1.387 66 I HN 0.806 nan 8.210 nan 0.000 0.475 67 F N 4.658 124.610 119.950 0.003 0.000 2.618 67 F HA 0.500 5.027 4.527 0.000 0.000 0.332 67 F C -0.295 175.509 175.800 0.006 0.000 1.061 67 F CA -1.300 56.703 58.000 0.004 0.000 0.974 67 F CB 0.864 39.865 39.000 0.003 0.000 1.310 67 F HN 0.338 nan 8.300 nan 0.000 0.491 68 N N 1.511 120.411 118.700 0.333 0.000 2.439 68 N HA 0.030 4.770 4.740 -0.000 0.000 0.249 68 N C -1.336 174.407 175.510 0.388 0.000 1.003 68 N CA -0.251 52.936 53.050 0.228 0.000 0.942 68 N CB 0.515 39.084 38.487 0.135 0.000 1.115 68 N HN 0.727 nan 8.380 nan 0.000 0.505 69 D N 3.518 124.128 120.400 0.351 0.000 2.470 69 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 69 D C 0.134 176.540 176.300 0.177 0.000 1.196 69 D CA 0.045 54.261 54.000 0.360 0.000 0.979 69 D CB 0.211 41.226 40.800 0.358 0.000 1.059 69 D HN 0.725 nan 8.370 nan 0.000 0.515 70 G N 1.721 110.607 108.800 0.143 0.000 3.122 70 G HA2 0.039 3.999 3.960 -0.000 0.000 0.180 70 G HA3 0.039 3.999 3.960 -0.000 0.000 0.180 70 G C 0.408 175.380 174.900 0.121 0.000 1.279 70 G CA -0.396 44.780 45.100 0.126 0.000 0.987 70 G HN 0.386 nan 8.290 nan 0.000 0.589 71 Y N 0.930 121.243 120.300 0.023 0.000 2.200 71 Y HA -0.001 4.549 4.550 -0.000 0.000 0.290 71 Y C 2.736 178.635 175.900 -0.001 0.000 1.137 71 Y CA 2.453 60.560 58.100 0.010 0.000 1.163 71 Y CB -0.460 38.005 38.460 0.009 0.000 0.988 71 Y HN 0.420 nan 8.280 nan 0.000 0.518 72 G N 0.097 108.954 108.800 0.095 0.000 2.507 72 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.221 72 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.221 72 G C 0.463 175.298 174.900 -0.109 0.000 1.119 72 G CA 1.086 46.189 45.100 0.006 0.000 0.751 72 G HN 0.200 nan 8.290 nan 0.000 0.574 73 V N 1.033 120.873 119.914 -0.123 0.000 2.649 73 V HA 0.392 4.512 4.120 -0.000 0.000 0.292 73 V C -0.083 175.902 176.094 -0.183 0.000 1.055 73 V CA -0.412 61.789 62.300 -0.165 0.000 1.023 73 V CB 1.441 33.162 31.823 -0.171 0.000 0.992 73 V HN 0.139 nan 8.190 nan 0.000 0.480 74 K N 2.007 122.306 120.400 -0.168 0.000 2.385 74 K HA 0.588 4.907 4.320 -0.000 0.000 0.248 74 K C -0.726 175.806 176.600 -0.114 0.000 0.955 74 K CA -0.589 55.609 56.287 -0.148 0.000 0.816 74 K CB 2.272 34.686 32.500 -0.142 0.000 1.250 74 K HN 0.556 nan 8.250 nan 0.000 0.434 75 S N 1.292 116.939 115.700 -0.089 0.000 2.437 75 S HA 0.380 4.850 4.470 -0.000 0.000 0.305 75 S C -0.860 173.707 174.600 -0.055 0.000 1.109 75 S CA -0.444 57.718 58.200 -0.064 0.000 1.099 75 S CB 0.533 63.706 63.200 -0.045 0.000 1.004 75 S HN 0.375 nan 8.310 nan 0.000 0.475 76 E N 2.247 122.418 120.200 -0.048 0.000 2.433 76 E HA 0.445 4.795 4.350 -0.000 0.000 0.273 76 E C -1.321 175.260 176.600 -0.030 0.000 0.950 76 E CA -0.805 55.570 56.400 -0.041 0.000 0.796 76 E CB 1.867 31.540 29.700 -0.046 0.000 1.330 76 E HN 0.414 nan 8.360 nan 0.000 0.455 77 K N 1.219 121.604 120.400 -0.026 0.000 2.483 77 K HA 0.479 4.799 4.320 -0.000 0.000 0.256 77 K C -1.191 175.398 176.600 -0.018 0.000 0.961 77 K CA -0.244 56.032 56.287 -0.019 0.000 0.873 77 K CB 0.566 33.057 32.500 -0.016 0.000 1.107 77 K HN 0.265 nan 8.250 nan 0.000 0.432 78 I N 3.992 124.552 120.570 -0.017 0.000 2.382 78 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 78 I C -0.298 175.812 176.117 -0.012 0.000 1.002 78 I CA -0.048 61.243 61.300 -0.016 0.000 1.135 78 I CB 1.706 39.695 38.000 -0.018 0.000 1.288 78 I HN 0.752 nan 8.210 nan 0.000 0.448 79 D N 4.447 124.841 120.400 -0.010 0.000 3.059 79 D HA -0.283 4.357 4.640 -0.000 0.000 0.220 79 D C 0.174 176.470 176.300 -0.007 0.000 1.169 79 D CA 0.864 54.859 54.000 -0.008 0.000 0.902 79 D CB -0.867 39.929 40.800 -0.007 0.000 1.116 79 D HN 0.884 nan 8.370 nan 0.000 0.417 80 N N 0.120 118.816 118.700 -0.008 0.000 2.814 80 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 80 N C -1.009 174.497 175.510 -0.005 0.000 1.089 80 N CA 1.170 54.217 53.050 -0.006 0.000 0.682 80 N CB -0.515 37.969 38.487 -0.005 0.000 0.970 80 N HN 0.458 nan 8.380 nan 0.000 0.554 81 E N 0.226 120.422 120.200 -0.007 0.000 2.314 81 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 81 E C -0.892 175.704 176.600 -0.007 0.000 0.884 81 E CA -0.629 55.768 56.400 -0.005 0.000 0.753 81 E CB 1.052 30.750 29.700 -0.004 0.000 1.213 81 E HN 0.041 nan 8.360 nan 0.000 0.432 82 E N 1.771 121.969 120.200 -0.003 0.000 2.220 82 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 82 E C -0.513 176.083 176.600 -0.006 0.000 1.099 82 E CA -0.085 56.313 56.400 -0.004 0.000 0.907 82 E CB 0.562 30.264 29.700 0.003 0.000 1.022 82 E HN 0.348 nan 8.360 nan 0.000 0.428 83 V N 0.899 120.802 119.914 -0.019 0.000 2.914 83 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 83 V C -0.587 175.475 176.094 -0.053 0.000 1.084 83 V CA -1.168 61.114 62.300 -0.030 0.000 0.963 83 V CB 1.867 33.670 31.823 -0.033 0.000 1.025 83 V HN 0.300 nan 8.190 nan 0.000 0.432 84 L N 3.297 124.472 121.223 -0.081 0.000 2.362 84 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 84 L C -0.505 176.271 176.870 -0.157 0.000 1.002 84 L CA -0.267 54.492 54.840 -0.136 0.000 0.818 84 L CB 1.864 43.799 42.059 -0.208 0.000 1.298 84 L HN 0.595 nan 8.230 nan 0.000 0.420 85 I N 4.910 125.386 120.570 -0.157 0.000 2.420 85 I HA 0.487 4.657 4.170 -0.000 0.000 0.282 85 I C -0.297 175.723 176.117 -0.162 0.000 1.019 85 I CA -0.238 60.976 61.300 -0.143 0.000 1.130 85 I CB 0.940 38.874 38.000 -0.109 0.000 1.262 85 I HN 0.582 nan 8.210 nan 0.000 0.454 86 M N 4.283 123.777 119.600 -0.176 0.000 2.691 86 M HA 0.639 5.119 4.480 -0.000 0.000 0.293 86 M C -0.628 175.611 176.300 -0.100 0.000 1.259 86 M CA -0.494 54.714 55.300 -0.153 0.000 0.827 86 M CB 2.072 34.539 32.600 -0.223 0.000 1.753 86 M HN 0.412 nan 8.290 nan 0.000 0.465 87 S N -0.289 115.375 115.700 -0.060 0.000 2.632 87 S HA 0.232 4.702 4.470 -0.000 0.000 0.271 87 S C 0.722 175.313 174.600 -0.015 0.000 1.260 87 S CA -0.068 58.115 58.200 -0.027 0.000 1.010 87 S CB 1.460 64.658 63.200 -0.003 0.000 0.965 87 S HN 0.886 nan 8.310 nan 0.000 0.534 88 E N 1.189 121.390 120.200 0.001 0.000 2.171 88 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 88 E C 1.656 178.270 176.600 0.024 0.000 0.997 88 E CA 1.518 57.926 56.400 0.013 0.000 0.810 88 E CB -0.377 29.334 29.700 0.018 0.000 0.738 88 E HN 0.796 nan 8.360 nan 0.000 0.467 89 S N 0.936 116.651 115.700 0.024 0.000 2.420 89 S HA -0.166 4.304 4.470 -0.000 0.000 0.237 89 S C 1.248 175.873 174.600 0.042 0.000 1.023 89 S CA 1.308 59.527 58.200 0.031 0.000 0.991 89 S CB -0.093 63.125 63.200 0.031 0.000 0.792 89 S HN 0.339 nan 8.310 nan 0.000 0.488 90 D N 0.520 120.944 120.400 0.040 0.000 2.346 90 D HA 0.208 4.848 4.640 -0.000 0.000 0.206 90 D C 0.389 176.758 176.300 0.116 0.000 1.001 90 D CA 0.199 54.240 54.000 0.068 0.000 0.871 90 D CB 0.160 40.982 40.800 0.036 0.000 0.943 90 D HN 0.373 nan 8.370 nan 0.000 0.518 91 I N 1.787 122.411 120.570 0.090 0.000 2.416 91 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 91 I C 1.434 177.605 176.117 0.091 0.000 1.051 91 I CA -0.166 61.208 61.300 0.122 0.000 1.375 91 I CB 1.449 39.500 38.000 0.085 0.000 1.407 91 I HN -0.224 nan 8.210 nan 0.000 0.516 92 L N 5.953 127.232 121.223 0.094 0.000 2.388 92 L HA 0.446 4.786 4.340 -0.000 0.000 0.209 92 L C 0.796 177.690 176.870 0.040 0.000 1.061 92 L CA 0.239 55.114 54.840 0.057 0.000 0.834 92 L CB -0.050 42.036 42.059 0.046 0.000 1.029 92 L HN 0.739 nan 8.230 nan 0.000 0.473 93 A N -0.250 122.595 122.820 0.042 0.000 2.581 93 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 93 A C -1.619 175.984 177.584 0.032 0.000 1.119 93 A CA -0.441 51.613 52.037 0.028 0.000 0.670 93 A CB 1.260 20.268 19.000 0.014 0.000 1.280 93 A HN -0.019 nan 8.150 nan 0.000 0.425 94 I N 0.696 121.280 120.570 0.023 0.000 2.465 94 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 94 I C -0.784 175.341 176.117 0.013 0.000 1.014 94 I CA -1.049 60.265 61.300 0.023 0.000 1.093 94 I CB 2.104 40.117 38.000 0.022 0.000 1.267 94 I HN 0.330 nan 8.210 nan 0.000 0.431 95 V N 6.293 126.214 119.914 0.012 0.000 2.408 95 V HA 0.281 4.401 4.120 -0.000 0.000 0.267 95 V C 0.175 176.273 176.094 0.007 0.000 1.047 95 V CA -0.155 62.148 62.300 0.005 0.000 0.937 95 V CB 0.540 32.364 31.823 0.000 0.000 0.999 95 V HN 0.802 nan 8.190 nan 0.000 0.472 96 E N 3.288 123.491 120.200 0.005 0.000 2.698 96 E HA 0.846 5.196 4.350 -0.000 0.000 0.185 96 E C 0.348 176.949 176.600 0.003 0.000 0.702 96 E CA -0.463 55.941 56.400 0.005 0.000 1.104 96 E CB 0.721 30.424 29.700 0.006 0.000 1.831 96 E HN 0.906 nan 8.360 nan 0.000 0.370 97 A N 0.000 122.822 122.820 0.003 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.002 0.000 0.836 97 A CB 0.000 19.001 19.000 0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486