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 2oxg_1_E DATA FIRST_RESID 3 DATA SEQUENCE DAKPRVKVPS SAKAGETVTV KALISHKMES GQXXXXXXXL IPRSIINRFT DATA SEQUENCE CELNGVNVVD VAIDPAVSTN PYFEFDAKVD AAGEFKFTWY DDDGSVYEDV DATA SEQUENCE KPIAVA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.172 176.300 -0.213 0.000 2.045 3 D CA 0.000 53.914 54.000 -0.143 0.000 0.868 3 D CB 0.000 40.727 40.800 -0.121 0.000 0.688 4 A N 1.456 124.086 122.820 -0.317 0.000 2.410 4 A HA 0.404 4.724 4.320 0.000 0.000 0.292 4 A C 0.344 177.669 177.584 -0.431 0.000 1.232 4 A CA 0.019 51.734 52.037 -0.536 0.000 0.893 4 A CB 0.367 18.619 19.000 -1.247 0.000 1.131 4 A HN 0.093 nan 8.150 nan 0.000 0.530 5 K N 4.371 124.559 120.400 -0.355 0.000 2.419 5 K HA 0.461 4.781 4.320 0.000 0.000 0.244 5 K C -2.917 173.483 176.600 -0.333 0.000 1.045 5 K CA -2.099 54.029 56.287 -0.264 0.000 1.004 5 K CB 0.666 33.058 32.500 -0.180 0.000 1.376 5 K HN 0.309 nan 8.250 nan 0.000 0.460 6 P HA 0.149 nan 4.420 nan 0.000 0.271 6 P C -1.086 176.088 177.300 -0.209 0.000 1.233 6 P CA 0.078 62.896 63.100 -0.470 0.000 0.764 6 P CB 0.909 32.443 31.700 -0.276 0.000 0.825 7 R N 2.195 122.583 120.500 -0.186 0.000 2.502 7 R HA 0.658 4.998 4.340 0.000 0.000 0.300 7 R C -0.810 175.438 176.300 -0.086 0.000 0.984 7 R CA -0.797 55.243 56.100 -0.100 0.000 0.882 7 R CB 0.769 31.010 30.300 -0.098 0.000 1.180 7 R HN 0.498 nan 8.270 nan 0.000 0.444 8 V N -2.158 117.673 119.914 -0.138 0.000 2.680 8 V HA 1.008 5.128 4.120 0.000 0.000 0.309 8 V C -0.072 175.923 176.094 -0.165 0.000 1.052 8 V CA -0.840 61.302 62.300 -0.262 0.000 0.908 8 V CB 1.596 32.995 31.823 -0.706 0.000 1.001 8 V HN 1.204 nan 8.190 nan 0.000 0.431 9 K N 2.569 122.877 120.400 -0.154 0.000 2.425 9 K HA 0.864 5.184 4.320 0.000 0.000 0.259 9 K C -1.022 175.501 176.600 -0.128 0.000 0.978 9 K CA -0.187 56.039 56.287 -0.101 0.000 0.883 9 K CB 1.531 33.994 32.500 -0.061 0.000 1.110 9 K HN 1.860 nan 8.250 nan 0.000 0.436 10 V N 4.209 124.066 119.914 -0.094 0.000 2.817 10 V HA 0.551 4.671 4.120 0.000 0.000 0.303 10 V C -2.789 173.295 176.094 -0.018 0.000 1.151 10 V CA -1.903 60.333 62.300 -0.108 0.000 0.929 10 V CB 2.254 33.935 31.823 -0.237 0.000 1.030 10 V HN 0.791 nan 8.190 nan 0.000 0.427 11 P HA 0.089 nan 4.420 nan 0.000 0.264 11 P C 0.838 178.186 177.300 0.081 0.000 1.179 11 P CA 0.587 63.712 63.100 0.041 0.000 0.763 11 P CB 0.614 32.343 31.700 0.048 0.000 0.806 12 S N 0.293 116.035 115.700 0.070 0.000 2.453 12 S HA 0.017 4.487 4.470 0.000 0.000 0.231 12 S C 0.709 175.364 174.600 0.091 0.000 1.005 12 S CA 0.593 58.844 58.200 0.084 0.000 0.949 12 S CB -0.435 62.802 63.200 0.061 0.000 0.774 12 S HN 0.623 nan 8.310 nan 0.000 0.510 13 S N -0.259 115.488 115.700 0.079 0.000 2.579 13 S HA 0.878 5.348 4.470 0.000 0.000 0.272 13 S C -0.926 173.716 174.600 0.069 0.000 1.141 13 S CA -0.477 57.765 58.200 0.071 0.000 0.843 13 S CB 1.682 64.912 63.200 0.050 0.000 1.122 13 S HN 0.926 nan 8.310 nan 0.000 0.468 14 A N 0.238 123.096 122.820 0.063 0.000 2.587 14 A HA 0.941 5.261 4.320 0.000 0.000 0.293 14 A C -0.317 177.292 177.584 0.041 0.000 1.087 14 A CA -0.546 51.526 52.037 0.057 0.000 0.692 14 A CB 0.725 19.771 19.000 0.076 0.000 1.291 14 A HN 1.651 nan 8.150 nan 0.000 0.407 15 K N 0.365 120.786 120.400 0.035 0.000 2.237 15 K HA 0.716 5.035 4.320 0.000 0.000 0.270 15 K C 0.451 177.066 176.600 0.025 0.000 1.015 15 K CA 0.045 56.347 56.287 0.026 0.000 0.949 15 K CB 0.390 32.904 32.500 0.023 0.000 0.976 15 K HN 2.322 nan 8.250 nan 0.000 0.472 16 A N 0.583 123.413 122.820 0.018 0.000 2.524 16 A HA 0.505 4.825 4.320 0.000 0.000 0.250 16 A C 1.683 179.275 177.584 0.014 0.000 1.078 16 A CA 0.930 52.975 52.037 0.013 0.000 0.761 16 A CB -0.902 18.102 19.000 0.006 0.000 1.012 16 A HN 2.463 nan 8.150 nan 0.000 0.500 17 G N 1.387 110.196 108.800 0.015 0.000 2.176 17 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 17 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 17 G C 0.170 175.086 174.900 0.026 0.000 0.979 17 G CA 0.518 45.628 45.100 0.017 0.000 0.641 17 G HN 1.393 nan 8.290 nan 0.000 0.530 18 E N 0.534 120.754 120.200 0.033 0.000 2.349 18 E HA 0.583 4.933 4.350 0.000 0.000 0.262 18 E C -0.360 176.272 176.600 0.053 0.000 1.088 18 E CA -0.126 56.298 56.400 0.039 0.000 0.899 18 E CB 0.771 30.494 29.700 0.039 0.000 1.044 18 E HN 0.034 nan 8.360 nan 0.000 0.420 19 T N 2.003 116.589 114.554 0.053 0.000 2.771 19 T HA 0.277 4.627 4.350 0.000 0.000 0.291 19 T C -0.825 173.915 174.700 0.066 0.000 0.954 19 T CA -0.603 61.536 62.100 0.065 0.000 1.045 19 T CB 1.115 70.015 68.868 0.054 0.000 0.917 19 T HN 0.376 nan 8.240 nan 0.000 0.484 20 V N 4.441 124.408 119.914 0.088 0.000 2.459 20 V HA 0.508 4.628 4.120 0.000 0.000 0.295 20 V C 0.040 176.147 176.094 0.022 0.000 1.029 20 V CA -0.436 61.904 62.300 0.068 0.000 0.874 20 V CB 1.942 33.834 31.823 0.116 0.000 0.985 20 V HN 0.942 nan 8.190 nan 0.000 0.438 21 T N 6.405 120.944 114.554 -0.026 0.000 2.832 21 T HA 0.492 4.842 4.350 0.000 0.000 0.296 21 T C -0.316 174.265 174.700 -0.198 0.000 0.968 21 T CA -0.097 61.946 62.100 -0.095 0.000 1.107 21 T CB 1.059 69.891 68.868 -0.061 0.000 0.916 21 T HN 0.566 nan 8.240 nan 0.000 0.517 22 V N 4.844 124.518 119.914 -0.400 0.000 2.459 22 V HA 0.469 4.589 4.120 0.000 0.000 0.295 22 V C -0.080 175.639 176.094 -0.626 0.000 1.029 22 V CA -0.900 61.071 62.300 -0.548 0.000 0.874 22 V CB 1.654 33.023 31.823 -0.756 0.000 0.985 22 V HN 0.750 nan 8.190 nan 0.000 0.438 23 K N 3.271 123.440 120.400 -0.385 0.000 2.376 23 K HA 0.840 5.160 4.320 0.000 0.000 0.257 23 K C -0.744 175.690 176.600 -0.276 0.000 0.939 23 K CA -0.433 55.645 56.287 -0.347 0.000 0.809 23 K CB 2.395 34.827 32.500 -0.114 0.000 1.121 23 K HN 0.796 nan 8.250 nan 0.000 0.425 24 A N 3.322 125.968 122.820 -0.289 0.000 2.335 24 A HA 0.647 4.967 4.320 0.000 0.000 0.304 24 A C -1.632 175.939 177.584 -0.021 0.000 1.118 24 A CA -0.657 51.331 52.037 -0.081 0.000 0.757 24 A CB 0.836 19.873 19.000 0.062 0.000 1.188 24 A HN 0.580 nan 8.150 nan 0.000 0.460 25 L N 2.757 124.030 121.223 0.082 0.000 2.370 25 L HA 0.885 5.225 4.340 0.000 0.000 0.266 25 L C -1.059 175.730 176.870 -0.134 0.000 1.002 25 L CA -0.633 54.225 54.840 0.031 0.000 0.818 25 L CB 1.668 43.757 42.059 0.050 0.000 1.325 25 L HN 0.732 nan 8.230 nan 0.000 0.418 26 I N 1.736 122.168 120.570 -0.231 0.000 2.827 26 I HA 0.503 4.673 4.170 0.000 0.000 0.298 26 I C -0.795 175.164 176.117 -0.263 0.000 1.235 26 I CA -0.396 60.630 61.300 -0.457 0.000 1.021 26 I CB 2.511 39.918 38.000 -0.989 0.000 1.259 26 I HN 0.793 nan 8.210 nan 0.000 0.427 27 S N 5.588 121.133 115.700 -0.259 0.000 2.489 27 S HA 0.517 4.987 4.470 0.000 0.000 0.277 27 S C -0.597 173.939 174.600 -0.107 0.000 1.230 27 S CA -0.247 57.857 58.200 -0.160 0.000 1.053 27 S CB 0.631 63.735 63.200 -0.161 0.000 0.955 27 S HN 0.721 nan 8.310 nan 0.000 0.488 28 H N 1.443 120.424 119.070 -0.147 0.000 3.140 28 H HA 0.299 4.855 4.556 0.000 0.000 0.336 28 H C 0.670 175.970 175.328 -0.047 0.000 1.142 28 H CA 0.180 56.167 56.048 -0.101 0.000 1.308 28 H CB 1.361 31.078 29.762 -0.076 0.000 1.970 28 H HN 0.650 nan 8.280 nan 0.000 0.521 29 K N 3.666 123.952 120.400 -0.191 0.000 2.103 29 K HA -0.005 4.315 4.320 0.000 0.000 0.207 29 K C 1.287 177.953 176.600 0.110 0.000 1.048 29 K CA 1.692 57.947 56.287 -0.052 0.000 0.930 29 K CB -0.442 31.987 32.500 -0.119 0.000 0.716 29 K HN 0.727 nan 8.250 nan 0.000 0.444 30 M N -0.025 119.786 119.600 0.351 0.000 2.249 30 M HA -0.130 4.350 4.480 0.000 0.000 0.198 30 M C -0.217 176.174 176.300 0.152 0.000 0.394 30 M CA 0.542 56.011 55.300 0.281 0.000 0.427 30 M CB -2.486 30.224 32.600 0.183 0.000 1.307 30 M HN 0.655 nan 8.290 nan 0.000 0.924 31 E N 1.180 121.459 120.200 0.133 0.000 2.498 31 E HA 0.150 4.500 4.350 0.000 0.000 0.252 31 E C 1.172 177.821 176.600 0.083 0.000 1.025 31 E CA 0.897 57.346 56.400 0.081 0.000 0.938 31 E CB 0.697 30.435 29.700 0.064 0.000 0.947 31 E HN 0.445 nan 8.360 nan 0.000 0.478 32 S N 3.477 119.215 115.700 0.063 0.000 2.436 32 S HA 0.044 4.514 4.470 0.000 0.000 0.228 32 S C 1.673 176.304 174.600 0.052 0.000 1.014 32 S CA 0.444 58.679 58.200 0.059 0.000 0.950 32 S CB -0.213 63.016 63.200 0.048 0.000 0.784 32 S HN 1.047 nan 8.310 nan 0.000 0.504 33 G N 0.302 109.129 108.800 0.045 0.000 2.175 33 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 33 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 33 G C 0.092 175.010 174.900 0.031 0.000 0.982 33 G CA 0.068 45.191 45.100 0.038 0.000 0.641 33 G HN 0.783 nan 8.290 nan 0.000 0.527 43 I N 3.037 123.617 120.570 0.017 0.000 2.312 43 I HA 0.525 4.695 4.170 0.000 0.000 0.291 43 I C -2.214 173.919 176.117 0.026 0.000 1.031 43 I CA -1.734 59.577 61.300 0.019 0.000 1.293 43 I CB 1.295 39.306 38.000 0.018 0.000 1.403 43 I HN 0.204 nan 8.210 nan 0.000 0.484 44 P HA 0.018 nan 4.420 nan 0.000 0.266 44 P C -0.278 177.049 177.300 0.044 0.000 1.195 44 P CA -0.398 62.722 63.100 0.034 0.000 0.768 44 P CB 0.425 32.145 31.700 0.033 0.000 0.838 45 R N 2.219 122.748 120.500 0.048 0.000 2.583 45 R HA 0.192 4.532 4.340 0.000 0.000 0.274 45 R C -0.496 175.851 176.300 0.079 0.000 0.998 45 R CA 0.648 56.786 56.100 0.063 0.000 1.081 45 R CB -0.085 30.251 30.300 0.059 0.000 0.940 45 R HN 0.403 nan 8.270 nan 0.000 0.413 46 S N 6.059 121.824 115.700 0.108 0.000 2.511 46 S HA 0.341 4.811 4.470 0.000 0.000 0.233 46 S C -0.667 174.078 174.600 0.242 0.000 1.104 46 S CA -0.883 57.407 58.200 0.151 0.000 1.129 46 S CB 0.065 63.347 63.200 0.137 0.000 1.159 46 S HN 0.599 nan 8.310 nan 0.000 0.451 47 I N 0.854 121.538 120.570 0.190 0.000 3.108 47 I HA 0.686 4.856 4.170 0.000 0.000 0.312 47 I C -0.598 175.513 176.117 -0.010 0.000 1.095 47 I CA -1.561 59.820 61.300 0.135 0.000 1.000 47 I CB 1.563 39.627 38.000 0.107 0.000 1.229 47 I HN 0.356 nan 8.210 nan 0.000 0.454 48 I N 3.217 123.651 120.570 -0.227 0.000 2.533 48 I HA 0.062 4.232 4.170 0.000 0.000 0.284 48 I C 1.124 177.318 176.117 0.129 0.000 1.109 48 I CA 0.128 61.422 61.300 -0.011 0.000 1.412 48 I CB 0.392 38.423 38.000 0.051 0.000 1.396 48 I HN 0.755 nan 8.210 nan 0.000 0.543 49 N N 7.151 125.948 118.700 0.161 0.000 2.205 49 N HA 0.104 4.844 4.740 0.000 0.000 0.201 49 N C 0.393 175.971 175.510 0.115 0.000 1.128 49 N CA -0.313 52.811 53.050 0.124 0.000 0.867 49 N CB 1.096 39.632 38.487 0.082 0.000 0.996 49 N HN 0.576 nan 8.380 nan 0.000 0.503 50 R N -0.044 120.573 120.500 0.194 0.000 2.604 50 R HA 0.316 4.656 4.340 0.000 0.000 0.261 50 R C -2.368 174.100 176.300 0.281 0.000 1.080 50 R CA -0.619 55.565 56.100 0.139 0.000 0.917 50 R CB 1.637 31.921 30.300 -0.027 0.000 1.252 50 R HN 0.038 nan 8.270 nan 0.000 0.456 51 F N 2.702 122.590 119.950 -0.104 0.000 2.561 51 F HA 0.581 5.108 4.527 -0.000 0.000 0.313 51 F C -1.227 174.385 175.800 -0.312 0.000 1.126 51 F CA -0.210 57.628 58.000 -0.269 0.000 0.918 51 F CB 2.236 40.938 39.000 -0.495 0.000 1.199 51 F HN 0.552 nan 8.300 nan 0.000 0.444 52 T N 2.528 116.386 114.554 -1.159 0.000 2.893 52 T HA 0.613 4.963 4.350 0.000 0.000 0.291 52 T C -1.354 172.557 174.700 -1.315 0.000 1.028 52 T CA -0.853 60.631 62.100 -1.027 0.000 0.995 52 T CB 1.173 69.772 68.868 -0.450 0.000 1.051 52 T HN 0.923 nan 8.240 nan 0.000 0.470 53 C N 2.574 121.306 119.300 -0.946 0.000 2.396 53 C HA 0.731 5.191 4.460 0.000 0.000 0.321 53 C C -0.692 174.064 174.990 -0.390 0.000 1.233 53 C CA -0.230 58.402 59.018 -0.645 0.000 1.440 53 C CB 0.051 27.588 27.740 -0.339 0.000 2.110 53 C HN 1.054 nan 8.230 nan 0.000 0.473 54 E N 3.070 123.077 120.200 -0.322 0.000 2.277 54 E HA 0.625 4.975 4.350 0.000 0.000 0.266 54 E C -1.566 174.920 176.600 -0.190 0.000 0.901 54 E CA -0.786 55.488 56.400 -0.211 0.000 0.782 54 E CB 2.343 31.925 29.700 -0.196 0.000 1.228 54 E HN 0.553 nan 8.360 nan 0.000 0.424 55 L N 2.992 124.085 121.223 -0.216 0.000 2.349 55 L HA 0.412 4.752 4.340 0.000 0.000 0.278 55 L C -0.744 175.957 176.870 -0.282 0.000 0.996 55 L CA -0.343 54.253 54.840 -0.406 0.000 0.825 55 L CB 0.902 42.642 42.059 -0.533 0.000 1.243 55 L HN 0.478 nan 8.230 nan 0.000 0.412 56 N N 4.281 122.822 118.700 -0.266 0.000 2.710 56 N HA -0.219 4.521 4.740 0.000 0.000 0.249 56 N C 0.989 176.421 175.510 -0.130 0.000 1.059 56 N CA 1.420 54.367 53.050 -0.171 0.000 0.720 56 N CB -1.234 37.160 38.487 -0.156 0.000 0.983 56 N HN 1.276 nan 8.380 nan 0.000 0.544 57 G N -3.125 105.596 108.800 -0.131 0.000 2.179 57 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 57 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 57 G C -0.005 174.832 174.900 -0.105 0.000 0.977 57 G CA 0.361 45.398 45.100 -0.105 0.000 0.641 57 G HN 0.503 nan 8.290 nan 0.000 0.533 58 V N 1.629 121.473 119.914 -0.117 0.000 2.435 58 V HA 0.408 4.528 4.120 0.000 0.000 0.290 58 V C 0.740 176.765 176.094 -0.116 0.000 1.030 58 V CA -1.095 61.143 62.300 -0.104 0.000 0.881 58 V CB 1.732 33.501 31.823 -0.090 0.000 0.983 58 V HN 0.426 nan 8.190 nan 0.000 0.445 59 N N 3.067 121.697 118.700 -0.116 0.000 2.483 59 N HA 0.084 4.824 4.740 0.000 0.000 0.264 59 N C 0.546 175.984 175.510 -0.120 0.000 1.197 59 N CA 0.015 52.979 53.050 -0.142 0.000 0.927 59 N CB 1.776 40.173 38.487 -0.149 0.000 1.065 59 N HN 0.422 nan 8.380 nan 0.000 0.461 60 V N 3.529 123.360 119.914 -0.139 0.000 2.490 60 V HA 0.027 4.147 4.120 0.000 0.000 0.238 60 V C 0.580 176.548 176.094 -0.209 0.000 1.056 60 V CA 0.877 63.124 62.300 -0.089 0.000 1.075 60 V CB 0.029 31.885 31.823 0.054 0.000 0.746 60 V HN 0.703 nan 8.190 nan 0.000 0.479 61 V N -1.869 117.803 119.914 -0.404 0.000 3.007 61 V HA 0.811 4.931 4.120 0.000 0.000 0.311 61 V C -1.942 173.883 176.094 -0.447 0.000 1.120 61 V CA -0.724 61.304 62.300 -0.453 0.000 0.980 61 V CB 2.355 33.764 31.823 -0.690 0.000 1.033 61 V HN 0.277 nan 8.190 nan 0.000 0.429 62 D N 1.827 122.026 120.400 -0.335 0.000 2.602 62 D HA 0.551 5.191 4.640 0.000 0.000 0.245 62 D C -1.361 174.792 176.300 -0.245 0.000 1.325 62 D CA -0.123 53.693 54.000 -0.306 0.000 0.952 62 D CB 1.967 42.628 40.800 -0.232 0.000 1.317 62 D HN 0.603 nan 8.370 nan 0.000 0.577 63 V N 2.633 122.393 119.914 -0.257 0.000 2.384 63 V HA 0.726 4.846 4.120 0.000 0.000 0.287 63 V C 0.578 176.583 176.094 -0.148 0.000 1.020 63 V CA -1.016 61.147 62.300 -0.227 0.000 0.850 63 V CB 1.184 32.748 31.823 -0.432 0.000 0.987 63 V HN 0.727 nan 8.190 nan 0.000 0.436 64 A N 6.711 129.476 122.820 -0.092 0.000 2.362 64 A HA 0.763 5.083 4.320 0.000 0.000 0.276 64 A C -0.377 177.213 177.584 0.010 0.000 1.153 64 A CA -0.173 51.839 52.037 -0.043 0.000 0.813 64 A CB -0.010 18.967 19.000 -0.038 0.000 1.081 64 A HN 0.797 nan 8.150 nan 0.000 0.507 65 I N 3.131 123.735 120.570 0.056 0.000 2.389 65 I HA 0.273 4.443 4.170 0.000 0.000 0.288 65 I C -0.632 175.549 176.117 0.107 0.000 0.999 65 I CA -0.552 60.825 61.300 0.128 0.000 1.129 65 I CB 1.710 39.841 38.000 0.218 0.000 1.288 65 I HN 0.625 nan 8.210 nan 0.000 0.444 66 D N 7.137 127.599 120.400 0.104 0.000 2.385 66 D HA 0.284 4.924 4.640 0.000 0.000 0.254 66 D C -1.872 174.482 176.300 0.091 0.000 1.053 66 D CA -1.476 52.573 54.000 0.082 0.000 0.992 66 D CB 1.303 42.141 40.800 0.064 0.000 1.145 66 D HN 0.195 nan 8.370 nan 0.000 0.523 67 P HA -0.046 nan 4.420 nan 0.000 0.226 67 P C 0.698 178.041 177.300 0.072 0.000 1.146 67 P CA 0.817 63.963 63.100 0.076 0.000 0.773 67 P CB 0.145 31.883 31.700 0.064 0.000 0.772 68 A N -1.038 121.823 122.820 0.069 0.000 2.238 68 A HA 0.068 4.388 4.320 0.000 0.000 0.208 68 A C 0.946 178.572 177.584 0.070 0.000 1.177 68 A CA 0.189 52.263 52.037 0.062 0.000 0.804 68 A CB -0.727 18.305 19.000 0.053 0.000 0.823 68 A HN 0.009 nan 8.150 nan 0.000 0.482 69 V N 1.918 121.888 119.914 0.093 0.000 2.740 69 V HA 0.191 4.311 4.120 0.000 0.000 0.303 69 V C 1.200 177.331 176.094 0.062 0.000 1.054 69 V CA 0.176 62.534 62.300 0.096 0.000 1.106 69 V CB 1.058 32.982 31.823 0.169 0.000 0.957 69 V HN 0.625 nan 8.190 nan 0.000 0.486 70 S N 3.460 119.176 115.700 0.026 0.000 2.576 70 S HA 0.103 4.573 4.470 0.000 0.000 0.272 70 S C 0.305 174.916 174.600 0.018 0.000 1.352 70 S CA -0.492 57.714 58.200 0.010 0.000 1.021 70 S CB 0.322 63.511 63.200 -0.019 0.000 0.887 70 S HN 0.783 nan 8.310 nan 0.000 0.542 71 T N 3.440 118.006 114.554 0.019 0.000 2.946 71 T HA 0.063 4.413 4.350 0.000 0.000 0.312 71 T C 0.128 174.826 174.700 -0.003 0.000 1.066 71 T CA 0.616 62.731 62.100 0.024 0.000 1.138 71 T CB -0.585 68.286 68.868 0.006 0.000 1.014 71 T HN 0.781 nan 8.240 nan 0.000 0.544 72 N N 0.818 119.522 118.700 0.007 0.000 2.641 72 N HA -0.110 4.630 4.740 0.000 0.000 0.267 72 N C -2.874 172.607 175.510 -0.048 0.000 1.087 72 N CA -0.046 52.986 53.050 -0.030 0.000 0.731 72 N CB -1.163 37.291 38.487 -0.055 0.000 0.886 72 N HN 0.396 nan 8.380 nan 0.000 0.547 73 P HA 0.016 nan 4.420 nan 0.000 0.265 73 P C -0.405 176.731 177.300 -0.274 0.000 1.193 73 P CA 0.374 63.378 63.100 -0.160 0.000 0.765 73 P CB 0.302 32.009 31.700 0.012 0.000 0.823 74 Y N 3.936 123.821 120.300 -0.691 0.000 2.391 74 Y HA 0.631 5.181 4.550 -0.000 0.000 0.341 74 Y C -1.498 173.828 175.900 -0.957 0.000 0.965 74 Y CA -0.915 56.834 58.100 -0.585 0.000 1.067 74 Y CB 1.070 39.343 38.460 -0.312 0.000 1.199 74 Y HN 0.203 nan 8.280 nan 0.000 0.450 75 F N 4.280 123.842 119.950 -0.647 0.000 2.556 75 F HA 0.455 4.982 4.527 0.000 0.000 0.314 75 F C -0.481 174.989 175.800 -0.551 0.000 1.106 75 F CA -0.845 56.902 58.000 -0.422 0.000 0.911 75 F CB 2.171 41.026 39.000 -0.241 0.000 1.190 75 F HN 0.472 nan 8.300 nan 0.000 0.448 76 E N 3.756 123.898 120.200 -0.097 0.000 2.293 76 E HA 0.715 5.065 4.350 0.000 0.000 0.270 76 E C -1.684 174.994 176.600 0.129 0.000 0.879 76 E CA -0.597 55.688 56.400 -0.190 0.000 0.756 76 E CB 2.220 31.850 29.700 -0.116 0.000 1.208 76 E HN 0.505 nan 8.360 nan 0.000 0.428 77 F N 0.123 120.101 119.950 0.046 0.000 2.926 77 F HA 0.498 5.025 4.527 0.000 0.000 0.321 77 F C -1.753 174.087 175.800 0.065 0.000 1.168 77 F CA -1.184 56.858 58.000 0.069 0.000 0.890 77 F CB 0.968 40.024 39.000 0.093 0.000 1.357 77 F HN 0.102 nan 8.300 nan 0.000 0.468 78 D N 1.301 121.872 120.400 0.285 0.000 2.629 78 D HA 0.591 5.231 4.640 0.000 0.000 0.250 78 D C -0.946 175.500 176.300 0.243 0.000 1.126 78 D CA -0.221 53.876 54.000 0.161 0.000 0.852 78 D CB 2.109 42.976 40.800 0.112 0.000 1.335 78 D HN 0.941 nan 8.370 nan 0.000 0.518 79 A N 1.854 124.810 122.820 0.227 0.000 2.325 79 A HA 0.543 4.863 4.320 0.000 0.000 0.333 79 A C -0.100 177.594 177.584 0.183 0.000 1.155 79 A CA -0.720 51.479 52.037 0.270 0.000 0.814 79 A CB 1.358 20.640 19.000 0.470 0.000 1.206 79 A HN 0.268 nan 8.150 nan 0.000 0.482 80 K N 1.653 122.130 120.400 0.129 0.000 2.262 80 K HA 0.486 4.806 4.320 0.000 0.000 0.282 80 K C -1.344 175.289 176.600 0.056 0.000 1.066 80 K CA -0.031 56.303 56.287 0.079 0.000 0.901 80 K CB 0.730 33.258 32.500 0.047 0.000 1.089 80 K HN 0.310 nan 8.250 nan 0.000 0.476 81 V N 5.714 125.663 119.914 0.058 0.000 2.294 81 V HA 0.183 4.303 4.120 0.000 0.000 0.272 81 V C 0.019 176.117 176.094 0.008 0.000 1.027 81 V CA -0.503 61.812 62.300 0.025 0.000 0.823 81 V CB 1.150 33.014 31.823 0.070 0.000 1.030 81 V HN 0.838 nan 8.190 nan 0.000 0.457 82 D N 3.155 123.545 120.400 -0.016 0.000 2.355 82 D HA 0.362 5.002 4.640 0.000 0.000 0.206 82 D C 0.706 176.994 176.300 -0.019 0.000 1.010 82 D CA 0.923 54.915 54.000 -0.014 0.000 0.875 82 D CB 1.425 42.214 40.800 -0.019 0.000 0.966 82 D HN 0.648 nan 8.370 nan 0.000 0.512 83 A N -0.027 122.772 122.820 -0.034 0.000 2.599 83 A HA 0.672 4.992 4.320 0.000 0.000 0.290 83 A C -1.152 176.404 177.584 -0.047 0.000 1.101 83 A CA -0.362 51.654 52.037 -0.034 0.000 0.674 83 A CB 0.883 19.861 19.000 -0.038 0.000 1.277 83 A HN 0.013 nan 8.150 nan 0.000 0.419 84 A N -0.513 122.286 122.820 -0.035 0.000 2.498 84 A HA 0.640 4.960 4.320 0.000 0.000 0.239 84 A C 0.751 178.294 177.584 -0.067 0.000 1.068 84 A CA 0.932 52.947 52.037 -0.036 0.000 0.766 84 A CB -0.243 18.748 19.000 -0.015 0.000 1.003 84 A HN 2.628 nan 8.150 nan 0.000 0.497 85 G N 0.884 109.631 108.800 -0.088 0.000 2.340 85 G HA2 0.502 4.462 3.960 0.000 0.000 0.299 85 G HA3 0.502 4.462 3.960 0.000 0.000 0.299 85 G C -1.559 173.256 174.900 -0.142 0.000 1.291 85 G CA -0.814 44.213 45.100 -0.123 0.000 0.841 85 G HN 0.716 nan 8.290 nan 0.000 0.500 86 E N -0.328 119.781 120.200 -0.151 0.000 2.166 86 E HA 0.531 4.881 4.350 0.000 0.000 0.275 86 E C -1.118 175.364 176.600 -0.197 0.000 0.941 86 E CA -0.470 55.878 56.400 -0.087 0.000 0.784 86 E CB 2.097 31.784 29.700 -0.023 0.000 1.115 86 E HN 0.277 nan 8.360 nan 0.000 0.399 87 F N 2.228 122.154 119.950 -0.041 0.000 2.412 87 F HA 0.242 4.769 4.527 -0.000 0.000 0.348 87 F C 0.692 176.352 175.800 -0.234 0.000 1.102 87 F CA -0.122 57.759 58.000 -0.198 0.000 1.196 87 F CB 0.931 39.813 39.000 -0.196 0.000 1.144 87 F HN 0.180 nan 8.300 nan 0.000 0.541 88 K N 4.153 124.430 120.400 -0.205 0.000 2.376 88 K HA 0.511 4.831 4.320 0.000 0.000 0.257 88 K C -1.885 174.480 176.600 -0.392 0.000 0.939 88 K CA -0.489 55.706 56.287 -0.154 0.000 0.809 88 K CB 0.879 33.321 32.500 -0.096 0.000 1.121 88 K HN 0.447 nan 8.250 nan 0.000 0.425 89 F N 1.780 121.728 119.950 -0.002 0.000 2.458 89 F HA 0.383 4.910 4.527 0.000 0.000 0.336 89 F C -0.071 175.583 175.800 -0.244 0.000 1.114 89 F CA -0.594 57.278 58.000 -0.214 0.000 0.987 89 F CB 2.440 41.398 39.000 -0.070 0.000 1.130 89 F HN 0.295 nan 8.300 nan 0.000 0.458 90 T N 2.685 117.028 114.554 -0.351 0.000 2.879 90 T HA 0.312 4.662 4.350 0.000 0.000 0.290 90 T C -1.238 173.332 174.700 -0.217 0.000 0.993 90 T CA -0.715 61.263 62.100 -0.203 0.000 0.975 90 T CB 0.996 69.684 68.868 -0.299 0.000 0.981 90 T HN 0.423 nan 8.240 nan 0.000 0.439 91 W N 2.589 123.936 121.300 0.077 0.000 2.529 91 W HA 0.467 5.127 4.660 0.000 0.000 0.321 91 W C -1.199 175.281 176.519 -0.065 0.000 1.047 91 W CA -0.890 56.590 57.345 0.225 0.000 1.216 91 W CB 1.323 31.050 29.460 0.445 0.000 1.357 91 W HN 0.614 nan 8.180 nan 0.000 0.489 92 Y N 1.686 122.144 120.300 0.264 0.000 2.328 92 Y HA 0.134 4.684 4.550 0.000 0.000 0.337 92 Y C 0.485 176.439 175.900 0.089 0.000 0.966 92 Y CA -0.416 57.735 58.100 0.085 0.000 1.136 92 Y CB 1.015 39.496 38.460 0.035 0.000 1.170 92 Y HN 0.204 nan 8.280 nan 0.000 0.470 93 D N 2.099 122.579 120.400 0.133 0.000 2.210 93 D HA 0.039 4.679 4.640 0.000 0.000 0.249 93 D C 0.347 176.729 176.300 0.136 0.000 1.062 93 D CA -0.094 53.996 54.000 0.151 0.000 0.891 93 D CB 1.463 42.362 40.800 0.164 0.000 1.186 93 D HN 0.649 nan 8.370 nan 0.000 0.432 94 D N 1.139 121.620 120.400 0.135 0.000 2.190 94 D HA -0.203 4.437 4.640 0.000 0.000 0.200 94 D C 1.136 177.495 176.300 0.098 0.000 0.992 94 D CA 1.070 55.135 54.000 0.109 0.000 0.854 94 D CB 0.049 40.915 40.800 0.110 0.000 0.936 94 D HN 0.587 nan 8.370 nan 0.000 0.462 95 D N -1.393 119.078 120.400 0.117 0.000 2.349 95 D HA 0.101 4.741 4.640 0.000 0.000 0.224 95 D C 1.511 177.851 176.300 0.066 0.000 1.029 95 D CA 0.873 54.929 54.000 0.094 0.000 0.879 95 D CB 0.020 40.889 40.800 0.116 0.000 0.906 95 D HN 0.225 nan 8.370 nan 0.000 0.528 96 G N -0.118 108.717 108.800 0.058 0.000 2.213 96 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 96 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 96 G C 0.440 175.338 174.900 -0.003 0.000 0.991 96 G CA 0.288 45.411 45.100 0.038 0.000 0.629 96 G HN 0.860 nan 8.290 nan 0.000 0.517 97 S N -0.194 115.479 115.700 -0.045 0.000 2.603 97 S HA 0.751 5.221 4.470 0.000 0.000 0.268 97 S C 0.334 174.701 174.600 -0.388 0.000 1.317 97 S CA 0.205 58.299 58.200 -0.177 0.000 1.012 97 S CB 2.060 65.168 63.200 -0.152 0.000 0.926 97 S HN 1.898 nan 8.310 nan 0.000 0.539 98 V N -0.574 119.044 119.914 -0.493 0.000 2.914 98 V HA 0.756 4.876 4.120 0.000 0.000 0.314 98 V C -1.875 173.828 176.094 -0.652 0.000 1.084 98 V CA -1.199 60.746 62.300 -0.591 0.000 0.963 98 V CB 0.923 32.503 31.823 -0.406 0.000 1.025 98 V HN 0.874 nan 8.190 nan 0.000 0.432 99 Y N 1.214 121.573 120.300 0.097 0.000 2.350 99 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 99 Y C 0.079 176.175 175.900 0.327 0.000 0.961 99 Y CA -0.754 57.450 58.100 0.173 0.000 1.100 99 Y CB 1.724 40.251 38.460 0.112 0.000 1.179 99 Y HN 0.910 nan 8.280 nan 0.000 0.454 100 E N 1.969 122.391 120.200 0.371 0.000 2.266 100 E HA 0.457 4.807 4.350 0.000 0.000 0.268 100 E C -1.976 174.847 176.600 0.371 0.000 0.879 100 E CA -0.743 55.855 56.400 0.330 0.000 0.762 100 E CB 1.867 31.654 29.700 0.146 0.000 1.199 100 E HN 0.646 nan 8.360 nan 0.000 0.422 101 D N 2.568 123.237 120.400 0.449 0.000 2.964 101 D HA 0.379 5.019 4.640 0.000 0.000 0.234 101 D C -1.733 174.829 176.300 0.437 0.000 1.223 101 D CA -0.431 53.822 54.000 0.422 0.000 0.889 101 D CB 2.032 43.130 40.800 0.496 0.000 1.609 101 D HN 0.167 nan 8.370 nan 0.000 0.523 102 V N 3.690 123.791 119.914 0.311 0.000 2.540 102 V HA 0.597 4.717 4.120 0.000 0.000 0.302 102 V C -0.313 175.945 176.094 0.273 0.000 1.035 102 V CA -0.756 61.706 62.300 0.270 0.000 0.873 102 V CB 1.894 33.811 31.823 0.157 0.000 0.992 102 V HN 0.529 nan 8.190 nan 0.000 0.428 103 K N 6.179 126.775 120.400 0.326 0.000 2.553 103 K HA 0.561 4.881 4.320 0.000 0.000 0.250 103 K C -2.983 173.794 176.600 0.295 0.000 0.953 103 K CA -1.547 54.918 56.287 0.296 0.000 0.800 103 K CB 3.079 35.783 32.500 0.340 0.000 1.243 103 K HN 0.431 nan 8.250 nan 0.000 0.435 104 P HA 0.245 nan 4.420 nan 0.000 0.276 104 P C -0.892 176.525 177.300 0.195 0.000 1.244 104 P CA -0.469 62.720 63.100 0.148 0.000 0.801 104 P CB 1.100 32.854 31.700 0.090 0.000 1.006 105 I N 0.391 121.047 120.570 0.142 0.000 2.545 105 I HA 0.588 4.758 4.170 0.000 0.000 0.292 105 I C -0.834 175.326 176.117 0.071 0.000 1.040 105 I CA -1.100 60.292 61.300 0.154 0.000 1.068 105 I CB 1.888 40.042 38.000 0.257 0.000 1.251 105 I HN 0.357 nan 8.210 nan 0.000 0.424 106 A N 5.906 128.769 122.820 0.071 0.000 2.306 106 A HA 0.660 4.980 4.320 0.000 0.000 0.314 106 A C -0.170 177.437 177.584 0.038 0.000 1.164 106 A CA -0.361 51.702 52.037 0.043 0.000 0.822 106 A CB 1.406 20.431 19.000 0.042 0.000 1.130 106 A HN 0.635 nan 8.150 nan 0.000 0.496 107 V N 1.489 121.416 119.914 0.023 0.000 3.671 107 V HA 0.614 4.734 4.120 0.000 0.000 0.202 107 V C 1.198 177.302 176.094 0.016 0.000 1.188 107 V CA 1.018 63.330 62.300 0.020 0.000 1.325 107 V CB -1.280 30.549 31.823 0.011 0.000 1.470 107 V HN 2.327 nan 8.190 nan 0.000 0.520 108 A N 0.000 122.826 122.820 0.009 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.042 52.037 0.008 0.000 0.836 108 A CB 0.000 19.006 19.000 0.010 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486