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 2e1a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 0.000 1 M C 0.000 176.282 176.300 -0.031 0.000 0.000 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.000 1 M CB 0.000 32.573 32.600 -0.044 0.000 0.000 2 V N 1.251 121.141 119.914 -0.040 0.000 2.417 2 V HA 0.670 4.789 4.120 -0.001 0.000 0.291 2 V C -0.322 175.737 176.094 -0.057 0.000 1.024 2 V CA -0.271 62.009 62.300 -0.034 0.000 0.861 2 V CB 1.670 33.479 31.823 -0.023 0.000 0.985 2 V HN 0.911 nan 8.190 nan 0.000 0.436 3 T N 4.164 118.687 114.554 -0.052 0.000 2.823 3 T HA 0.818 5.167 4.350 -0.001 0.000 0.279 3 T C -0.155 174.494 174.700 -0.085 0.000 0.998 3 T CA -0.270 61.770 62.100 -0.100 0.000 0.994 3 T CB 1.669 70.481 68.868 -0.092 0.000 0.960 3 T HN 1.008 nan 8.240 nan 0.000 0.448 4 A N 2.424 125.144 122.820 -0.167 0.000 2.572 4 A HA 0.833 5.153 4.320 -0.001 0.000 0.295 4 A C -1.774 175.672 177.584 -0.229 0.000 1.072 4 A CA -0.746 51.242 52.037 -0.082 0.000 0.691 4 A CB 1.164 20.163 19.000 -0.002 0.000 1.291 4 A HN 0.696 nan 8.150 nan 0.000 0.404 5 F N 1.117 121.074 119.950 0.012 0.000 2.449 5 F HA 0.591 5.118 4.527 -0.000 0.000 0.342 5 F C 0.053 175.844 175.800 -0.014 0.000 1.127 5 F CA -0.314 57.690 58.000 0.006 0.000 0.975 5 F CB 1.801 40.797 39.000 -0.007 0.000 1.146 5 F HN 0.340 nan 8.300 nan 0.000 0.444 6 I N 5.023 125.675 120.570 0.136 0.000 2.354 6 I HA 0.351 4.520 4.170 -0.001 0.000 0.292 6 I C -0.716 175.402 176.117 0.002 0.000 0.989 6 I CA -0.630 60.703 61.300 0.055 0.000 1.188 6 I CB 1.472 39.503 38.000 0.053 0.000 1.342 6 I HN 0.385 nan 8.210 nan 0.000 0.457 7 L N 7.104 128.246 121.223 -0.135 0.000 2.289 7 L HA 0.577 4.917 4.340 -0.001 0.000 0.285 7 L C -0.288 176.503 176.870 -0.132 0.000 1.049 7 L CA -0.235 54.410 54.840 -0.325 0.000 0.804 7 L CB 1.234 42.676 42.059 -1.030 0.000 1.195 7 L HN 0.544 nan 8.230 nan 0.000 0.428 8 M N 3.228 122.869 119.600 0.069 0.000 2.518 8 M HA 0.560 5.039 4.480 -0.001 0.000 0.300 8 M C -1.200 175.253 176.300 0.255 0.000 1.175 8 M CA -0.815 54.588 55.300 0.172 0.000 0.890 8 M CB 2.849 35.501 32.600 0.086 0.000 1.710 8 M HN 0.138 nan 8.290 nan 0.000 0.453 9 V N 1.019 121.048 119.914 0.192 0.000 2.495 9 V HA 0.683 4.802 4.120 -0.001 0.000 0.298 9 V C 0.008 176.139 176.094 0.062 0.000 1.031 9 V CA -0.533 61.833 62.300 0.110 0.000 0.871 9 V CB 1.876 33.732 31.823 0.054 0.000 0.988 9 V HN 1.008 nan 8.190 nan 0.000 0.432 10 T N 1.833 116.411 114.554 0.040 0.000 2.940 10 T HA 0.860 5.209 4.350 -0.001 0.000 0.288 10 T C 0.123 174.830 174.700 0.011 0.000 1.045 10 T CA -0.277 61.836 62.100 0.023 0.000 1.018 10 T CB 1.887 70.767 68.868 0.020 0.000 1.151 10 T HN 1.042 nan 8.240 nan 0.000 0.529 11 A N 0.930 123.754 122.820 0.005 0.000 2.406 11 A HA 0.635 4.954 4.320 -0.001 0.000 0.243 11 A C 0.993 178.577 177.584 -0.001 0.000 1.082 11 A CA -0.221 51.816 52.037 0.000 0.000 0.786 11 A CB -0.875 18.124 19.000 -0.001 0.000 1.029 11 A HN 1.614 nan 8.150 nan 0.000 0.495 12 A N 0.445 123.263 122.820 -0.003 0.000 2.546 12 A HA 0.466 4.786 4.320 -0.001 0.000 0.243 12 A C 1.599 179.180 177.584 -0.004 0.000 1.063 12 A CA 0.772 52.806 52.037 -0.005 0.000 0.757 12 A CB -0.944 18.052 19.000 -0.006 0.000 0.991 12 A HN 2.777 nan 8.150 nan 0.000 0.503 13 G N 1.677 110.474 108.800 -0.005 0.000 2.179 13 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.257 13 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.257 13 G C 0.560 175.458 174.900 -0.004 0.000 1.010 13 G CA 0.723 45.820 45.100 -0.005 0.000 0.736 13 G HN 0.723 nan 8.290 nan 0.000 0.513 14 K N -0.290 120.108 120.400 -0.002 0.000 2.477 14 K HA 0.145 4.464 4.320 -0.001 0.000 0.208 14 K C 1.954 178.555 176.600 0.002 0.000 1.117 14 K CA 0.706 56.993 56.287 -0.001 0.000 1.039 14 K CB 0.472 32.972 32.500 -0.000 0.000 0.937 14 K HN 0.735 nan 8.250 nan 0.000 0.570 15 E N 1.205 121.407 120.200 0.002 0.000 2.118 15 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 15 E C 1.962 178.565 176.600 0.005 0.000 0.992 15 E CA 1.079 57.483 56.400 0.007 0.000 0.804 15 E CB -0.119 29.585 29.700 0.006 0.000 0.741 15 E HN 0.103 nan 8.360 nan 0.000 0.458 16 R N 1.100 121.601 120.500 0.000 0.000 2.073 16 R HA -0.152 4.188 4.340 -0.001 0.000 0.229 16 R C 2.378 178.677 176.300 -0.001 0.000 1.120 16 R CA 1.600 57.700 56.100 -0.001 0.000 0.967 16 R CB -0.120 30.178 30.300 -0.003 0.000 0.862 16 R HN 0.329 nan 8.270 nan 0.000 0.436 17 E N -0.231 119.969 120.200 -0.001 0.000 2.085 17 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 17 E C 1.748 178.347 176.600 -0.000 0.000 0.994 17 E CA 1.635 58.034 56.400 -0.001 0.000 0.801 17 E CB 0.114 29.812 29.700 -0.002 0.000 0.743 17 E HN 0.225 nan 8.360 nan 0.000 0.453 18 V N 0.974 120.889 119.914 0.002 0.000 2.358 18 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 18 V C 2.487 178.584 176.094 0.005 0.000 1.047 18 V CA 1.518 63.819 62.300 0.003 0.000 1.035 18 V CB -0.394 31.433 31.823 0.007 0.000 0.658 18 V HN 0.422 nan 8.190 nan 0.000 0.452 19 M N -0.350 119.253 119.600 0.005 0.000 2.108 19 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 19 M C 2.182 178.480 176.300 -0.004 0.000 1.066 19 M CA 1.778 57.079 55.300 0.001 0.000 1.107 19 M CB -1.036 31.562 32.600 -0.003 0.000 1.356 19 M HN 0.485 nan 8.290 nan 0.000 0.406 20 E N -0.313 119.885 120.200 -0.003 0.000 2.150 20 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 20 E C 2.029 178.629 176.600 0.001 0.000 0.985 20 E CA 0.838 57.235 56.400 -0.004 0.000 0.814 20 E CB -0.032 29.666 29.700 -0.004 0.000 0.752 20 E HN 0.536 nan 8.360 nan 0.000 0.466 21 K N 0.620 121.023 120.400 0.004 0.000 2.062 21 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 21 K C 2.250 178.863 176.600 0.023 0.000 1.051 21 K CA 0.771 57.064 56.287 0.010 0.000 0.941 21 K CB -0.053 32.450 32.500 0.005 0.000 0.719 21 K HN 0.092 nan 8.250 nan 0.000 0.440 22 L N 0.915 122.153 121.223 0.024 0.000 2.046 22 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 22 L C 2.088 178.975 176.870 0.028 0.000 1.077 22 L CA 1.002 55.869 54.840 0.045 0.000 0.747 22 L CB -0.409 41.673 42.059 0.038 0.000 0.896 22 L HN 0.160 nan 8.230 nan 0.000 0.432 23 L N -0.200 121.024 121.223 0.002 0.000 2.622 23 L HA -0.044 4.295 4.340 -0.001 0.000 0.233 23 L C 2.055 178.919 176.870 -0.010 0.000 1.156 23 L CA 0.222 55.053 54.840 -0.016 0.000 0.866 23 L CB -0.408 41.632 42.059 -0.031 0.000 0.980 23 L HN 0.222 nan 8.230 nan 0.000 0.448 24 A N -1.028 121.795 122.820 0.004 0.000 2.390 24 A HA 0.318 4.638 4.320 -0.001 0.000 0.232 24 A C 0.912 178.504 177.584 0.014 0.000 1.233 24 A CA -0.269 51.771 52.037 0.005 0.000 0.907 24 A CB 0.139 19.143 19.000 0.008 0.000 0.967 24 A HN 0.207 nan 8.150 nan 0.000 0.512 25 M N 0.447 120.064 119.600 0.028 0.000 2.188 25 M HA 0.250 4.730 4.480 -0.001 0.000 0.357 25 M C -1.837 174.451 176.300 -0.020 0.000 1.204 25 M CA -1.814 53.511 55.300 0.042 0.000 1.095 25 M CB 1.194 33.877 32.600 0.140 0.000 1.604 25 M HN -0.102 nan 8.290 nan 0.000 0.464 26 P HA -0.155 nan 4.420 nan 0.000 0.216 26 P C 0.499 177.708 177.300 -0.152 0.000 1.150 26 P CA 1.335 64.383 63.100 -0.086 0.000 0.837 26 P CB 0.212 31.865 31.700 -0.079 0.000 0.786 27 E N -0.955 119.087 120.200 -0.263 0.000 2.204 27 E HA -0.043 4.306 4.350 -0.001 0.000 0.194 27 E C 0.406 176.830 176.600 -0.293 0.000 0.989 27 E CA 0.406 56.548 56.400 -0.429 0.000 0.824 27 E CB -0.612 28.457 29.700 -1.052 0.000 0.756 27 E HN 0.059 nan 8.360 nan 0.000 0.477 28 V N 2.329 122.150 119.914 -0.156 0.000 2.470 28 V HA 0.009 4.129 4.120 -0.001 0.000 0.276 28 V C 1.056 177.095 176.094 -0.092 0.000 1.040 28 V CA 0.083 62.335 62.300 -0.079 0.000 1.008 28 V CB 1.278 33.101 31.823 -0.000 0.000 0.990 28 V HN 0.109 nan 8.190 nan 0.000 0.477 29 K N 3.548 123.886 120.400 -0.104 0.000 2.308 29 K HA 0.187 4.506 4.320 -0.001 0.000 0.197 29 K C 0.525 177.080 176.600 -0.075 0.000 1.049 29 K CA 0.467 56.699 56.287 -0.092 0.000 0.991 29 K CB 0.575 33.011 32.500 -0.107 0.000 0.836 29 K HN 0.948 nan 8.250 nan 0.000 0.500 30 E N -0.785 119.370 120.200 -0.075 0.000 2.380 30 E HA 0.613 4.962 4.350 -0.001 0.000 0.281 30 E C -1.765 174.781 176.600 -0.090 0.000 0.999 30 E CA -0.988 55.354 56.400 -0.097 0.000 0.800 30 E CB 1.759 31.454 29.700 -0.008 0.000 1.228 30 E HN -0.075 nan 8.360 nan 0.000 0.436 31 A N 1.996 124.675 122.820 -0.236 0.000 2.520 31 A HA 0.723 5.042 4.320 -0.001 0.000 0.298 31 A C -2.077 175.335 177.584 -0.287 0.000 1.051 31 A CA -0.605 51.357 52.037 -0.125 0.000 0.690 31 A CB 1.135 20.095 19.000 -0.066 0.000 1.281 31 A HN 0.527 nan 8.150 nan 0.000 0.402 32 Y N 0.132 120.463 120.300 0.052 0.000 2.534 32 Y HA 0.514 5.063 4.550 -0.000 0.000 0.345 32 Y C -0.034 175.888 175.900 0.038 0.000 1.031 32 Y CA -0.812 57.315 58.100 0.045 0.000 1.022 32 Y CB 2.295 40.789 38.460 0.058 0.000 1.292 32 Y HN 0.495 nan 8.280 nan 0.000 0.459 33 V N 4.171 124.205 119.914 0.201 0.000 2.546 33 V HA 0.585 4.705 4.120 -0.001 0.000 0.284 33 V C -0.295 175.855 176.094 0.094 0.000 1.050 33 V CA -0.538 61.821 62.300 0.098 0.000 0.981 33 V CB 1.064 32.906 31.823 0.031 0.000 0.990 33 V HN 0.582 nan 8.190 nan 0.000 0.474 34 V N 2.404 122.358 119.914 0.067 0.000 3.040 34 V HA 0.623 4.743 4.120 -0.001 0.000 0.312 34 V C -0.820 175.299 176.094 0.041 0.000 1.115 34 V CA -1.215 61.133 62.300 0.081 0.000 0.998 34 V CB 1.483 33.380 31.823 0.123 0.000 1.042 34 V HN 0.607 nan 8.190 nan 0.000 0.433 35 Y N 1.362 121.690 120.300 0.046 0.000 2.296 35 Y HA 0.655 5.205 4.550 -0.000 0.000 0.343 35 Y C 1.359 177.288 175.900 0.048 0.000 1.292 35 Y CA 1.823 59.945 58.100 0.037 0.000 1.490 35 Y CB 0.781 39.254 38.460 0.021 0.000 1.359 35 Y HN 1.472 nan 8.280 nan 0.000 0.599 36 G N 0.432 109.364 108.800 0.220 0.000 2.526 36 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.250 36 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.250 36 G C 0.452 175.383 174.900 0.052 0.000 1.289 36 G CA -0.069 45.108 45.100 0.128 0.000 0.947 36 G HN 0.779 nan 8.290 nan 0.000 0.517 37 E N -1.104 119.085 120.200 -0.017 0.000 2.274 37 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 37 E C 0.338 176.772 176.600 -0.276 0.000 0.996 37 E CA 0.800 57.095 56.400 -0.176 0.000 0.840 37 E CB 0.006 29.534 29.700 -0.287 0.000 0.772 37 E HN 0.496 nan 8.360 nan 0.000 0.491 38 Y N 1.039 121.359 120.300 0.033 0.000 2.387 38 Y HA 0.180 4.729 4.550 -0.001 0.000 0.330 38 Y C 0.858 176.775 175.900 0.029 0.000 1.133 38 Y CA -0.846 57.273 58.100 0.032 0.000 1.152 38 Y CB 1.560 40.044 38.460 0.039 0.000 1.215 38 Y HN -0.124 nan 8.280 nan 0.000 0.466 39 D N 1.585 122.097 120.400 0.187 0.000 2.216 39 D HA 0.102 4.742 4.640 -0.001 0.000 0.208 39 D C -0.133 176.230 176.300 0.106 0.000 0.960 39 D CA 1.210 55.270 54.000 0.100 0.000 0.861 39 D CB 0.510 41.348 40.800 0.063 0.000 0.985 39 D HN 0.328 nan 8.370 nan 0.000 0.493 40 L N 0.169 121.473 121.223 0.134 0.000 2.376 40 L HA 0.538 4.877 4.340 -0.001 0.000 0.258 40 L C -0.818 176.120 176.870 0.114 0.000 1.013 40 L CA -0.883 54.029 54.840 0.119 0.000 0.822 40 L CB 3.138 45.252 42.059 0.092 0.000 1.388 40 L HN -0.227 nan 8.230 nan 0.000 0.413 41 I N 1.564 122.219 120.570 0.141 0.000 2.498 41 I HA 0.663 4.832 4.170 -0.001 0.000 0.290 41 I C -1.419 174.814 176.117 0.194 0.000 1.032 41 I CA -0.675 60.711 61.300 0.144 0.000 1.073 41 I CB 1.993 40.084 38.000 0.152 0.000 1.251 41 I HN 0.311 nan 8.210 nan 0.000 0.426 42 V N 7.069 127.082 119.914 0.165 0.000 2.588 42 V HA 0.409 4.528 4.120 -0.001 0.000 0.304 42 V C -0.366 175.758 176.094 0.049 0.000 1.042 42 V CA -0.843 61.527 62.300 0.116 0.000 0.877 42 V CB 1.810 33.682 31.823 0.081 0.000 0.996 42 V HN 0.628 nan 8.190 nan 0.000 0.425 43 K N 3.954 124.320 120.400 -0.056 0.000 2.240 43 K HA 0.718 5.037 4.320 -0.001 0.000 0.271 43 K C -0.764 175.690 176.600 -0.242 0.000 1.018 43 K CA -0.366 55.702 56.287 -0.366 0.000 0.874 43 K CB 1.560 33.800 32.500 -0.433 0.000 1.098 43 K HN 0.697 nan 8.250 nan 0.000 0.458 44 V N 0.353 120.117 119.914 -0.249 0.000 2.960 44 V HA 0.642 4.761 4.120 -0.001 0.000 0.315 44 V C -1.025 174.936 176.094 -0.221 0.000 1.087 44 V CA -0.829 61.354 62.300 -0.194 0.000 0.982 44 V CB 1.858 33.620 31.823 -0.101 0.000 1.039 44 V HN 0.834 nan 8.190 nan 0.000 0.437 45 E N 1.209 121.269 120.200 -0.233 0.000 2.275 45 E HA 0.659 5.008 4.350 -0.001 0.000 0.270 45 E C -1.027 175.448 176.600 -0.208 0.000 0.882 45 E CA -0.617 55.671 56.400 -0.188 0.000 0.758 45 E CB 2.525 32.135 29.700 -0.151 0.000 1.195 45 E HN 1.078 nan 8.360 nan 0.000 0.419 46 T N -1.402 113.059 114.554 -0.154 0.000 2.916 46 T HA 0.286 4.636 4.350 -0.001 0.000 0.292 46 T C 0.277 174.926 174.700 -0.085 0.000 1.064 46 T CA -0.800 61.217 62.100 -0.138 0.000 1.011 46 T CB 1.643 70.441 68.868 -0.116 0.000 1.152 46 T HN 0.168 nan 8.240 nan 0.000 0.510 47 D N 1.381 121.740 120.400 -0.069 0.000 2.097 47 D HA 0.018 4.658 4.640 -0.001 0.000 0.197 47 D C 1.305 177.586 176.300 -0.032 0.000 0.984 47 D CA 1.775 55.748 54.000 -0.047 0.000 0.826 47 D CB -0.029 40.748 40.800 -0.039 0.000 0.973 47 D HN 0.845 nan 8.370 nan 0.000 0.460 48 T N -2.177 112.361 114.554 -0.026 0.000 2.907 48 T HA 0.332 4.682 4.350 -0.001 0.000 0.290 48 T C 0.874 175.570 174.700 -0.007 0.000 1.066 48 T CA -0.872 61.220 62.100 -0.014 0.000 1.012 48 T CB 2.069 70.932 68.868 -0.008 0.000 1.184 48 T HN -0.156 nan 8.240 nan 0.000 0.522 49 L N 0.717 121.941 121.223 0.001 0.000 2.093 49 L HA 0.132 4.472 4.340 -0.001 0.000 0.208 49 L C 2.289 179.170 176.870 0.018 0.000 1.085 49 L CA 1.738 56.584 54.840 0.010 0.000 0.755 49 L CB -0.900 41.165 42.059 0.011 0.000 0.904 49 L HN 0.595 nan 8.230 nan 0.000 0.435 50 K N 0.017 120.425 120.400 0.014 0.000 2.097 50 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 50 K C 1.784 178.401 176.600 0.029 0.000 1.049 50 K CA 1.519 57.818 56.287 0.019 0.000 0.933 50 K CB -0.569 31.939 32.500 0.013 0.000 0.717 50 K HN 0.464 nan 8.250 nan 0.000 0.442 51 D N 0.762 121.175 120.400 0.022 0.000 2.144 51 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 51 D C 1.949 178.291 176.300 0.070 0.000 0.978 51 D CA 0.474 54.493 54.000 0.031 0.000 0.833 51 D CB -0.111 40.687 40.800 -0.004 0.000 0.961 51 D HN 0.026 nan 8.370 nan 0.000 0.470 52 L N 1.455 122.713 121.223 0.058 0.000 2.056 52 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 52 L C 1.397 178.347 176.870 0.133 0.000 1.078 52 L CA 1.791 56.695 54.840 0.107 0.000 0.749 52 L CB -0.491 41.605 42.059 0.061 0.000 0.901 52 L HN -0.202 nan 8.230 nan 0.000 0.433 53 D N -0.753 119.693 120.400 0.077 0.000 2.123 53 D HA -0.270 4.369 4.640 -0.001 0.000 0.196 53 D C 2.060 178.395 176.300 0.059 0.000 0.992 53 D CA 1.577 55.611 54.000 0.057 0.000 0.833 53 D CB -0.085 40.736 40.800 0.037 0.000 0.954 53 D HN 0.570 nan 8.370 nan 0.000 0.455 54 Q N -0.893 118.952 119.800 0.076 0.000 2.049 54 Q HA -0.143 4.197 4.340 -0.001 0.000 0.198 54 Q C 2.140 178.198 176.000 0.097 0.000 0.971 54 Q CA 0.738 56.583 55.803 0.071 0.000 0.833 54 Q CB -0.236 28.545 28.738 0.071 0.000 0.896 54 Q HN 0.217 nan 8.270 nan 0.000 0.434 55 F N 1.206 121.150 119.950 -0.009 0.000 2.043 55 F HA -0.241 4.285 4.527 -0.001 0.000 0.297 55 F C 1.849 177.643 175.800 -0.009 0.000 1.121 55 F CA 1.736 59.729 58.000 -0.012 0.000 1.199 55 F CB -0.389 38.600 39.000 -0.017 0.000 0.968 55 F HN 0.089 nan 8.300 nan 0.000 0.478 56 I N -0.047 120.472 120.570 -0.085 0.000 2.252 56 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 56 I C 2.409 178.437 176.117 -0.149 0.000 1.102 56 I CA 1.847 63.034 61.300 -0.189 0.000 1.385 56 I CB -0.827 37.163 38.000 -0.018 0.000 1.064 56 I HN 0.358 nan 8.210 nan 0.000 0.414 57 T N -2.348 112.164 114.554 -0.071 0.000 2.985 57 T HA -0.017 4.332 4.350 -0.001 0.000 0.266 57 T C 1.627 176.286 174.700 -0.068 0.000 1.076 57 T CA 0.731 62.799 62.100 -0.054 0.000 1.135 57 T CB -0.012 68.844 68.868 -0.020 0.000 0.890 57 T HN 0.211 nan 8.240 nan 0.000 0.480 58 E N 0.892 121.044 120.200 -0.079 0.000 2.132 58 E HA 0.174 4.523 4.350 -0.001 0.000 0.193 58 E C 2.225 178.757 176.600 -0.114 0.000 0.951 58 E CA 0.539 56.897 56.400 -0.069 0.000 0.843 58 E CB -0.043 29.642 29.700 -0.026 0.000 0.807 58 E HN 0.336 nan 8.360 nan 0.000 0.467 59 K N 0.793 121.065 120.400 -0.213 0.000 2.020 59 K HA 0.094 4.413 4.320 -0.001 0.000 0.206 59 K C 2.236 178.648 176.600 -0.314 0.000 1.038 59 K CA 0.413 56.534 56.287 -0.277 0.000 0.947 59 K CB -0.371 31.870 32.500 -0.432 0.000 0.744 59 K HN 0.047 nan 8.250 nan 0.000 0.442 60 I N 1.613 121.898 120.570 -0.475 0.000 2.110 60 I HA -0.193 3.977 4.170 -0.001 0.000 0.236 60 I C 2.249 178.266 176.117 -0.166 0.000 1.068 60 I CA 1.311 62.420 61.300 -0.318 0.000 1.333 60 I CB -1.102 36.691 38.000 -0.345 0.000 1.054 60 I HN 0.173 nan 8.210 nan 0.000 0.402 61 R N 0.651 121.067 120.500 -0.141 0.000 2.200 61 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 61 R C 1.828 178.091 176.300 -0.062 0.000 1.127 61 R CA 0.855 56.908 56.100 -0.078 0.000 0.989 61 R CB -0.228 30.036 30.300 -0.060 0.000 0.869 61 R HN 0.231 nan 8.270 nan 0.000 0.459 62 K N 0.063 120.418 120.400 -0.076 0.000 2.393 62 K HA 0.149 4.469 4.320 -0.001 0.000 0.193 62 K C 0.692 177.264 176.600 -0.048 0.000 1.026 62 K CA -0.002 56.253 56.287 -0.054 0.000 1.064 62 K CB 0.223 32.691 32.500 -0.053 0.000 0.833 62 K HN -0.007 nan 8.250 nan 0.000 0.521 63 M N 1.581 121.146 119.600 -0.058 0.000 2.356 63 M HA 0.024 4.503 4.480 -0.001 0.000 0.348 63 M C -1.717 174.566 176.300 -0.029 0.000 1.595 63 M CA -1.537 53.736 55.300 -0.045 0.000 1.095 63 M CB 0.787 33.356 32.600 -0.053 0.000 1.963 63 M HN -0.080 nan 8.290 nan 0.000 0.459 64 P HA -0.180 nan 4.420 nan 0.000 0.217 64 P C 0.064 177.357 177.300 -0.011 0.000 1.148 64 P CA 1.449 64.540 63.100 -0.014 0.000 0.828 64 P CB 0.145 31.838 31.700 -0.012 0.000 0.783 65 E N -1.155 119.039 120.200 -0.010 0.000 2.427 65 E HA 0.044 4.394 4.350 -0.001 0.000 0.196 65 E C 0.652 177.251 176.600 -0.002 0.000 1.028 65 E CA 0.182 56.579 56.400 -0.005 0.000 0.864 65 E CB -0.239 29.458 29.700 -0.004 0.000 0.813 65 E HN 0.297 nan 8.360 nan 0.000 0.514 66 I N 1.540 122.107 120.570 -0.005 0.000 2.365 66 I HA 0.034 4.203 4.170 -0.001 0.000 0.291 66 I C 1.009 177.129 176.117 0.005 0.000 1.004 66 I CA 0.113 61.414 61.300 0.002 0.000 1.311 66 I CB 1.357 39.353 38.000 -0.007 0.000 1.401 66 I HN 0.053 nan 8.210 nan 0.000 0.491 67 Q N 5.189 124.998 119.800 0.016 0.000 2.394 67 Q HA 0.197 4.537 4.340 -0.001 0.000 0.218 67 Q C -0.209 175.805 176.000 0.024 0.000 0.907 67 Q CA 0.583 56.394 55.803 0.014 0.000 0.919 67 Q CB 0.801 29.545 28.738 0.009 0.000 1.051 67 Q HN 0.744 nan 8.270 nan 0.000 0.538 68 M N -1.451 118.177 119.600 0.046 0.000 2.643 68 M HA 0.523 5.002 4.480 -0.001 0.000 0.276 68 M C -1.499 174.867 176.300 0.110 0.000 1.200 68 M CA -0.528 54.815 55.300 0.070 0.000 0.863 68 M CB 2.327 34.971 32.600 0.073 0.000 1.711 68 M HN -0.076 nan 8.290 nan 0.000 0.492 69 T N -1.367 113.251 114.554 0.106 0.000 2.889 69 T HA 0.794 5.144 4.350 -0.001 0.000 0.315 69 T C -1.269 173.477 174.700 0.076 0.000 1.291 69 T CA -0.492 61.662 62.100 0.089 0.000 1.028 69 T CB 1.549 70.436 68.868 0.031 0.000 1.235 69 T HN 1.129 nan 8.240 nan 0.000 0.491 70 S N 1.092 116.799 115.700 0.013 0.000 2.776 70 S HA 0.595 5.064 4.470 -0.001 0.000 0.284 70 S C -0.816 173.758 174.600 -0.043 0.000 1.160 70 S CA -0.487 57.708 58.200 -0.009 0.000 1.051 70 S CB 0.923 64.113 63.200 -0.017 0.000 1.037 70 S HN 0.894 nan 8.310 nan 0.000 0.485 71 T N 5.984 120.541 114.554 0.004 0.000 2.795 71 T HA 0.463 4.812 4.350 -0.001 0.000 0.282 71 T C -0.188 174.538 174.700 0.042 0.000 0.980 71 T CA -0.360 61.757 62.100 0.028 0.000 1.012 71 T CB 0.857 69.749 68.868 0.040 0.000 0.936 71 T HN 0.631 nan 8.240 nan 0.000 0.457 72 M N 4.050 123.696 119.600 0.076 0.000 2.060 72 M HA 0.412 4.892 4.480 -0.001 0.000 0.342 72 M C -0.397 175.979 176.300 0.127 0.000 1.031 72 M CA -0.455 54.898 55.300 0.088 0.000 0.981 72 M CB 0.634 33.283 32.600 0.082 0.000 1.376 72 M HN 0.435 nan 8.290 nan 0.000 0.397 73 I N 2.577 123.197 120.570 0.083 0.000 2.556 73 I HA 0.204 4.374 4.170 -0.001 0.000 0.284 73 I C 0.746 176.916 176.117 0.088 0.000 1.114 73 I CA -0.182 61.162 61.300 0.074 0.000 1.418 73 I CB 0.915 38.943 38.000 0.047 0.000 1.394 73 I HN 0.666 nan 8.210 nan 0.000 0.552 74 A N 6.943 129.822 122.820 0.099 0.000 2.304 74 A HA 0.617 4.936 4.320 -0.001 0.000 0.301 74 A C -0.209 177.411 177.584 0.060 0.000 1.132 74 A CA -0.478 51.622 52.037 0.105 0.000 0.819 74 A CB 0.507 19.599 19.000 0.153 0.000 1.094 74 A HN 0.524 nan 8.150 nan 0.000 0.492 75 I N 0.000 120.601 120.570 0.052 0.000 2.984 75 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.320 61.300 0.034 0.000 1.566 75 I CB 0.000 38.016 38.000 0.027 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494