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 3ora_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 V N 3.607 123.524 119.914 0.005 0.000 2.811 2 V HA 0.869 4.989 4.120 0.000 0.000 0.302 2 V C -0.409 175.661 176.094 -0.040 0.000 1.063 2 V CA 1.381 63.663 62.300 -0.030 0.000 1.088 2 V CB 1.359 33.176 31.823 -0.009 0.000 0.982 2 V HN 1.073 nan 8.190 nan 0.000 0.485 3 T N 5.612 120.116 114.554 -0.084 0.000 2.942 3 T HA 0.550 4.901 4.350 0.000 0.000 0.327 3 T C -1.362 173.270 174.700 -0.114 0.000 1.360 3 T CA -0.604 61.452 62.100 -0.072 0.000 1.055 3 T CB 1.116 69.956 68.868 -0.046 0.000 1.261 3 T HN 0.593 nan 8.240 nan 0.000 0.485 4 I N 5.341 125.852 120.570 -0.098 0.000 2.304 4 I HA 0.575 4.745 4.170 0.000 0.000 0.291 4 I C 0.761 176.826 176.117 -0.086 0.000 1.018 4 I CA -0.193 61.039 61.300 -0.113 0.000 1.260 4 I CB 0.869 38.810 38.000 -0.099 0.000 1.390 4 I HN 0.683 nan 8.210 nan 0.000 0.475 5 R N 5.907 126.360 120.500 -0.079 0.000 3.080 5 R HA 0.957 5.297 4.340 0.000 0.000 0.248 5 R C -1.618 174.657 176.300 -0.042 0.000 1.324 5 R CA -1.077 54.987 56.100 -0.059 0.000 1.036 5 R CB 1.143 31.424 30.300 -0.033 0.000 1.360 5 R HN 0.282 nan 8.270 nan 0.000 0.479 6 L N -2.216 119.005 121.223 -0.004 0.000 2.409 6 L HA 0.909 5.249 4.340 0.000 0.000 0.262 6 L C -0.897 176.084 176.870 0.185 0.000 0.992 6 L CA -1.074 53.812 54.840 0.077 0.000 0.817 6 L CB 2.255 44.349 42.059 0.059 0.000 1.350 6 L HN 0.848 nan 8.230 nan 0.000 0.411 7 A N 1.598 124.564 122.820 0.243 0.000 2.317 7 A HA 0.712 5.032 4.320 0.000 0.000 0.327 7 A C -0.275 177.457 177.584 0.247 0.000 1.178 7 A CA -0.722 51.456 52.037 0.235 0.000 0.817 7 A CB 0.991 20.132 19.000 0.236 0.000 1.189 7 A HN 0.812 nan 8.150 nan 0.000 0.489 8 R N 2.035 122.564 120.500 0.048 0.000 2.343 8 R HA 0.332 4.673 4.340 0.000 0.000 0.326 8 R C -0.468 175.673 176.300 -0.266 0.000 1.055 8 R CA 0.352 56.347 56.100 -0.176 0.000 0.961 8 R CB -0.081 30.116 30.300 -0.171 0.000 0.978 8 R HN 0.998 nan 8.270 nan 0.000 0.443 9 H N 1.942 120.966 119.070 -0.077 0.000 4.150 9 H HA 0.448 5.004 4.556 0.000 0.000 0.267 9 H C 1.145 176.462 175.328 -0.018 0.000 1.481 9 H CA 0.477 56.526 56.048 0.001 0.000 1.230 9 H CB -0.148 29.664 29.762 0.084 0.000 0.975 9 H HN 0.774 nan 8.280 nan 0.000 0.637 10 G N 0.276 109.190 108.800 0.191 0.000 2.634 10 G HA2 0.019 3.979 3.960 0.000 0.000 0.309 10 G HA3 0.019 3.979 3.960 0.000 0.000 0.309 10 G C -0.043 174.868 174.900 0.018 0.000 1.265 10 G CA 0.898 46.041 45.100 0.071 0.000 0.998 10 G HN 1.131 nan 8.290 nan 0.000 0.551 11 A N -1.320 121.499 122.820 -0.002 0.000 2.588 11 A HA 0.768 5.088 4.320 0.000 0.000 0.290 11 A C 0.082 177.655 177.584 -0.019 0.000 1.136 11 A CA 0.737 52.765 52.037 -0.014 0.000 0.681 11 A CB 1.011 20.002 19.000 -0.015 0.000 1.282 11 A HN 1.444 nan 8.150 nan 0.000 0.421 12 K N 0.759 121.148 120.400 -0.018 0.000 2.511 12 K HA 0.001 4.321 4.320 0.000 0.000 0.277 12 K C -0.199 176.395 176.600 -0.009 0.000 1.025 12 K CA 0.983 57.261 56.287 -0.015 0.000 1.112 12 K CB 0.020 32.513 32.500 -0.012 0.000 0.859 12 K HN 0.540 nan 8.250 nan 0.000 0.485 13 K N 1.798 122.194 120.400 -0.005 0.000 3.407 13 K HA -0.214 4.106 4.320 0.000 0.000 0.312 13 K C -0.490 176.113 176.600 0.006 0.000 1.302 13 K CA 1.227 57.515 56.287 0.003 0.000 0.931 13 K CB -1.261 31.241 32.500 0.004 0.000 1.257 13 K HN 0.815 nan 8.250 nan 0.000 0.454 14 R N -0.057 120.443 120.500 0.001 0.000 2.924 14 R HA 0.133 4.473 4.340 0.000 0.000 0.233 14 R C -2.582 173.722 176.300 0.007 0.000 1.685 14 R CA -1.031 55.075 56.100 0.009 0.000 1.462 14 R CB 1.820 32.126 30.300 0.009 0.000 1.542 14 R HN -0.091 nan 8.270 nan 0.000 0.667 15 P HA 0.181 nan 4.420 nan 0.000 0.275 15 P C -0.860 176.446 177.300 0.009 0.000 1.266 15 P CA -0.174 62.867 63.100 -0.098 0.000 0.793 15 P CB 0.756 32.292 31.700 -0.274 0.000 1.074 16 F N 0.419 120.219 119.950 -0.249 0.000 3.482 16 F HA 0.287 4.814 4.527 0.000 0.000 0.383 16 F C -1.312 174.482 175.800 -0.010 0.000 1.242 16 F CA -0.675 57.283 58.000 -0.068 0.000 1.339 16 F CB 0.143 39.134 39.000 -0.016 0.000 1.855 16 F HN 0.092 nan 8.300 nan 0.000 0.731 17 Y N 2.622 122.943 120.300 0.035 0.000 2.299 17 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 17 Y C 0.429 176.411 175.900 0.137 0.000 1.287 17 Y CA -0.224 57.968 58.100 0.154 0.000 1.424 17 Y CB 0.605 39.155 38.460 0.149 0.000 1.326 17 Y HN 0.476 nan 8.280 nan 0.000 0.567 18 Q N 1.133 121.135 119.800 0.337 0.000 2.464 18 Q HA 0.371 4.711 4.340 0.000 0.000 0.256 18 Q C -1.196 174.854 176.000 0.084 0.000 1.020 18 Q CA -0.626 55.294 55.803 0.194 0.000 0.716 18 Q CB 1.649 30.441 28.738 0.090 0.000 1.230 18 Q HN 0.645 nan 8.270 nan 0.000 0.494 19 V N 3.870 123.815 119.914 0.051 0.000 2.644 19 V HA 0.302 4.422 4.120 0.000 0.000 0.305 19 V C -0.610 175.425 176.094 -0.098 0.000 1.053 19 V CA 0.707 62.987 62.300 -0.033 0.000 1.186 19 V CB 0.923 32.705 31.823 -0.069 0.000 0.895 19 V HN 0.567 nan 8.190 nan 0.000 0.490 20 V N 6.143 125.977 119.914 -0.135 0.000 3.204 20 V HA 0.562 4.682 4.120 0.000 0.000 0.298 20 V C -0.703 175.265 176.094 -0.209 0.000 1.328 20 V CA -0.431 61.734 62.300 -0.226 0.000 1.035 20 V CB 2.761 34.370 31.823 -0.356 0.000 1.095 20 V HN 0.880 nan 8.190 nan 0.000 0.442 21 V N 3.750 123.495 119.914 -0.282 0.000 2.509 21 V HA 0.980 5.100 4.120 0.000 0.000 0.284 21 V C 0.422 176.380 176.094 -0.226 0.000 1.047 21 V CA 0.522 62.589 62.300 -0.388 0.000 0.952 21 V CB 0.684 32.017 31.823 -0.817 0.000 0.988 21 V HN 1.498 nan 8.190 nan 0.000 0.469 22 A N 3.094 125.800 122.820 -0.189 0.000 2.566 22 A HA 0.596 4.916 4.320 0.000 0.000 0.290 22 A C -1.487 176.056 177.584 -0.069 0.000 1.071 22 A CA -0.706 51.288 52.037 -0.072 0.000 0.658 22 A CB 1.243 20.260 19.000 0.027 0.000 1.285 22 A HN 0.756 nan 8.150 nan 0.000 0.427 23 D N 0.470 120.852 120.400 -0.030 0.000 2.347 23 D HA 0.394 5.034 4.640 0.000 0.000 0.235 23 D C 1.522 177.818 176.300 -0.007 0.000 1.149 23 D CA 0.744 54.734 54.000 -0.017 0.000 0.850 23 D CB 1.001 41.798 40.800 -0.006 0.000 1.061 23 D HN 0.694 nan 8.370 nan 0.000 0.487 24 S N 3.957 119.651 115.700 -0.009 0.000 2.481 24 S HA -0.262 4.208 4.470 0.000 0.000 0.253 24 S C 1.294 175.895 174.600 0.002 0.000 0.998 24 S CA 0.816 59.014 58.200 -0.004 0.000 0.972 24 S CB -0.157 63.040 63.200 -0.006 0.000 0.751 24 S HN 0.543 nan 8.310 nan 0.000 0.515 25 R N 1.378 121.880 120.500 0.002 0.000 3.081 25 R HA 0.383 4.723 4.340 0.000 0.000 0.280 25 R C -0.101 176.202 176.300 0.005 0.000 1.372 25 R CA -0.085 56.017 56.100 0.004 0.000 1.242 25 R CB -0.307 29.995 30.300 0.004 0.000 1.316 25 R HN 0.580 nan 8.270 nan 0.000 0.585 26 N N -0.844 117.861 118.700 0.009 0.000 2.890 26 N HA 0.515 5.255 4.740 0.000 0.000 0.317 26 N C -0.975 174.544 175.510 0.016 0.000 1.355 26 N CA -0.848 52.209 53.050 0.011 0.000 0.803 26 N CB 1.243 39.739 38.487 0.015 0.000 1.465 26 N HN 0.041 nan 8.380 nan 0.000 0.591 27 A N 0.199 123.030 122.820 0.018 0.000 2.332 27 A HA 0.195 4.515 4.320 0.000 0.000 0.258 27 A C 1.285 178.892 177.584 0.038 0.000 1.087 27 A CA -0.066 51.984 52.037 0.021 0.000 0.802 27 A CB 0.518 19.527 19.000 0.016 0.000 1.042 27 A HN 0.863 nan 8.150 nan 0.000 0.489 28 R N 0.347 120.869 120.500 0.036 0.000 2.088 28 R HA -0.162 4.178 4.340 0.000 0.000 0.232 28 R C -0.113 176.238 176.300 0.086 0.000 1.136 28 R CA 2.228 58.359 56.100 0.052 0.000 0.926 28 R CB -0.300 30.023 30.300 0.038 0.000 0.837 28 R HN 0.796 nan 8.270 nan 0.000 0.429 29 N N 0.256 118.996 118.700 0.066 0.000 2.597 29 N HA 0.191 4.931 4.740 0.000 0.000 0.269 29 N C -0.330 175.266 175.510 0.143 0.000 1.204 29 N CA 0.291 53.410 53.050 0.114 0.000 0.947 29 N CB 1.352 39.822 38.487 -0.028 0.000 1.258 29 N HN 0.376 nan 8.380 nan 0.000 0.508 30 G N -0.618 108.260 108.800 0.130 0.000 3.212 30 G HA2 0.257 4.217 3.960 0.000 0.000 0.188 30 G HA3 0.257 4.217 3.960 0.000 0.000 0.188 30 G C -0.630 174.279 174.900 0.015 0.000 1.254 30 G CA -1.006 44.130 45.100 0.059 0.000 0.957 30 G HN 0.249 nan 8.290 nan 0.000 0.596 31 R N 0.410 120.878 120.500 -0.054 0.000 3.588 31 R HA 0.003 4.343 4.340 0.000 0.000 0.321 31 R C -0.696 175.586 176.300 -0.030 0.000 0.664 31 R CA 0.108 56.139 56.100 -0.115 0.000 1.038 31 R CB -1.128 29.132 30.300 -0.067 0.000 0.907 31 R HN 0.326 nan 8.270 nan 0.000 0.358 32 F N 2.722 122.666 119.950 -0.009 0.000 2.523 32 F HA 0.456 4.983 4.527 0.000 0.000 0.329 32 F C 0.484 176.255 175.800 -0.049 0.000 1.061 32 F CA -1.704 56.275 58.000 -0.035 0.000 0.967 32 F CB 0.661 39.650 39.000 -0.019 0.000 1.218 32 F HN 0.123 nan 8.300 nan 0.000 0.480 33 I N 0.300 121.030 120.570 0.267 0.000 2.260 33 I HA 0.017 4.187 4.170 0.000 0.000 0.237 33 I C 0.063 176.324 176.117 0.239 0.000 1.075 33 I CA 0.858 62.231 61.300 0.123 0.000 1.376 33 I CB -0.072 37.847 38.000 -0.136 0.000 1.107 33 I HN 0.773 nan 8.210 nan 0.000 0.420 34 E N 0.999 121.266 120.200 0.113 0.000 2.291 34 E HA 0.306 4.656 4.350 0.000 0.000 0.276 34 E C -0.531 176.003 176.600 -0.110 0.000 0.896 34 E CA -0.893 55.568 56.400 0.101 0.000 0.774 34 E CB 1.408 31.192 29.700 0.139 0.000 1.227 34 E HN -0.020 nan 8.360 nan 0.000 0.413 35 R N 2.407 122.801 120.500 -0.176 0.000 2.504 35 R HA 0.039 4.379 4.340 0.000 0.000 0.291 35 R C -0.759 175.495 176.300 -0.077 0.000 0.974 35 R CA 0.396 56.347 56.100 -0.248 0.000 1.077 35 R CB 0.927 31.136 30.300 -0.151 0.000 0.926 35 R HN 0.575 nan 8.270 nan 0.000 0.407 36 V N 4.195 124.062 119.914 -0.077 0.000 3.098 36 V HA 0.355 4.475 4.120 0.000 0.000 0.416 36 V C -0.144 175.947 176.094 -0.005 0.000 1.449 36 V CA 0.709 63.000 62.300 -0.014 0.000 1.486 36 V CB 0.269 32.071 31.823 -0.034 0.000 1.277 36 V HN 1.099 nan 8.190 nan 0.000 0.623 37 G N 1.172 109.997 108.800 0.042 0.000 2.351 37 G HA2 0.347 4.307 3.960 0.000 0.000 0.353 37 G HA3 0.347 4.307 3.960 0.000 0.000 0.353 37 G C -1.320 173.669 174.900 0.149 0.000 1.358 37 G CA -0.122 44.989 45.100 0.018 0.000 0.995 37 G HN 1.249 nan 8.290 nan 0.000 0.611 38 F N -1.889 118.078 119.950 0.028 0.000 2.665 38 F HA 0.851 5.378 4.527 0.000 0.000 0.308 38 F C -1.668 174.090 175.800 -0.070 0.000 1.112 38 F CA -1.939 56.058 58.000 -0.004 0.000 0.972 38 F CB 1.730 40.813 39.000 0.138 0.000 1.295 38 F HN 0.834 nan 8.300 nan 0.000 0.440 39 F N 3.346 123.120 119.950 -0.294 0.000 2.536 39 F HA 0.591 5.118 4.527 0.000 0.000 0.322 39 F C -1.549 173.998 175.800 -0.422 0.000 1.144 39 F CA -0.928 56.889 58.000 -0.305 0.000 0.924 39 F CB 1.612 40.494 39.000 -0.196 0.000 1.181 39 F HN 0.685 nan 8.300 nan 0.000 0.438 40 N N 7.352 125.522 118.700 -0.883 0.000 2.569 40 N HA 0.486 5.226 4.740 0.000 0.000 0.254 40 N C -2.651 172.452 175.510 -0.680 0.000 1.004 40 N CA -2.382 50.289 53.050 -0.631 0.000 0.904 40 N CB 1.830 40.269 38.487 -0.080 0.000 1.165 40 N HN 0.181 nan 8.380 nan 0.000 0.513 41 P HA 0.122 nan 4.420 nan 0.000 0.269 41 P C 0.070 177.274 177.300 -0.159 0.000 1.601 41 P CA 0.290 63.121 63.100 -0.448 0.000 0.831 41 P CB 0.061 31.653 31.700 -0.180 0.000 1.688 42 I N -1.427 119.068 120.570 -0.126 0.000 4.222 42 I HA 0.452 4.622 4.170 0.000 0.000 0.256 42 I C 0.874 176.982 176.117 -0.015 0.000 0.969 42 I CA -0.246 61.033 61.300 -0.035 0.000 2.156 42 I CB -1.343 36.658 38.000 0.002 0.000 1.559 42 I HN 0.007 nan 8.210 nan 0.000 0.467 43 A N 1.117 123.943 122.820 0.010 0.000 5.100 43 A HA -0.136 4.184 4.320 0.000 0.000 0.533 43 A C 0.443 178.040 177.584 0.022 0.000 1.142 43 A CA 0.718 52.771 52.037 0.027 0.000 0.463 43 A CB -1.577 17.436 19.000 0.021 0.000 3.021 43 A HN 0.575 nan 8.150 nan 0.000 0.487 44 S N 0.467 116.183 115.700 0.027 0.000 2.711 44 S HA 0.481 4.951 4.470 0.000 0.000 0.247 44 S C 0.448 175.061 174.600 0.022 0.000 1.079 44 S CA 0.619 58.832 58.200 0.022 0.000 1.050 44 S CB 0.310 63.523 63.200 0.020 0.000 0.885 44 S HN 0.924 nan 8.310 nan 0.000 0.498 45 E N 0.506 120.720 120.200 0.024 0.000 3.253 45 E HA -0.335 4.015 4.350 0.000 0.000 0.284 45 E C 0.711 177.326 176.600 0.025 0.000 0.958 45 E CA 1.360 57.774 56.400 0.023 0.000 0.917 45 E CB -0.873 28.838 29.700 0.018 0.000 1.466 45 E HN 0.621 nan 8.360 nan 0.000 0.455 46 K N 0.572 120.989 120.400 0.029 0.000 2.780 46 K HA 0.129 4.449 4.320 0.000 0.000 0.169 46 K C 1.628 178.249 176.600 0.035 0.000 1.121 46 K CA 0.203 56.508 56.287 0.029 0.000 1.272 46 K CB -0.172 32.346 32.500 0.029 0.000 1.772 46 K HN -0.097 nan 8.250 nan 0.000 0.475 47 E N 0.972 121.198 120.200 0.042 0.000 2.004 47 E HA -0.017 4.333 4.350 0.000 0.000 0.193 47 E C 0.396 177.033 176.600 0.062 0.000 0.985 47 E CA 1.041 57.470 56.400 0.049 0.000 0.832 47 E CB 0.056 29.788 29.700 0.053 0.000 0.787 47 E HN 0.380 nan 8.360 nan 0.000 0.466 48 E N -2.204 118.050 120.200 0.090 0.000 2.334 48 E HA 0.473 4.823 4.350 0.000 0.000 0.256 48 E C -0.105 176.575 176.600 0.134 0.000 0.958 48 E CA -0.056 56.416 56.400 0.119 0.000 0.821 48 E CB 1.953 31.770 29.700 0.196 0.000 1.269 48 E HN 0.221 nan 8.360 nan 0.000 0.413 49 G N -0.252 108.637 108.800 0.148 0.000 4.474 49 G HA2 0.046 4.006 3.960 0.000 0.000 0.202 49 G HA3 0.046 4.006 3.960 0.000 0.000 0.202 49 G C -0.589 174.349 174.900 0.062 0.000 0.708 49 G CA 0.114 45.291 45.100 0.129 0.000 0.806 49 G HN 0.413 nan 8.290 nan 0.000 0.508 50 T N 0.675 115.218 114.554 -0.019 0.000 3.842 50 T HA 0.572 4.922 4.350 0.000 0.000 0.336 50 T C -1.317 173.177 174.700 -0.343 0.000 0.900 50 T CA -0.580 61.422 62.100 -0.164 0.000 1.022 50 T CB 2.424 71.340 68.868 0.080 0.000 1.068 50 T HN 0.296 nan 8.240 nan 0.000 0.464 51 R N 2.021 122.013 120.500 -0.846 0.000 2.740 51 R HA 0.776 5.116 4.340 0.000 0.000 0.282 51 R C -0.293 175.730 176.300 -0.462 0.000 0.969 51 R CA -1.317 54.449 56.100 -0.556 0.000 0.918 51 R CB 1.238 31.302 30.300 -0.394 0.000 1.175 51 R HN 0.438 nan 8.270 nan 0.000 0.464 52 L N 0.699 121.797 121.223 -0.208 0.000 2.730 52 L HA 0.391 4.731 4.340 0.000 0.000 0.236 52 L C -0.876 175.963 176.870 -0.051 0.000 1.061 52 L CA 0.880 55.639 54.840 -0.134 0.000 0.898 52 L CB 0.085 42.081 42.059 -0.106 0.000 1.270 52 L HN 0.797 nan 8.230 nan 0.000 0.500 53 D N 0.780 121.169 120.400 -0.018 0.000 3.515 53 D HA -0.194 4.446 4.640 0.000 0.000 0.247 53 D C 1.198 177.516 176.300 0.030 0.000 1.084 53 D CA 1.039 55.053 54.000 0.024 0.000 1.030 53 D CB -1.325 39.505 40.800 0.050 0.000 0.946 53 D HN 0.391 nan 8.370 nan 0.000 0.420 54 L N 0.190 121.425 121.223 0.020 0.000 1.915 54 L HA -0.224 4.116 4.340 0.000 0.000 0.225 54 L C 2.060 178.957 176.870 0.045 0.000 1.084 54 L CA 2.005 56.857 54.840 0.021 0.000 0.788 54 L CB -0.796 41.269 42.059 0.010 0.000 0.892 54 L HN 0.146 nan 8.230 nan 0.000 0.434 55 D N -1.807 118.619 120.400 0.043 0.000 2.384 55 D HA -0.155 4.485 4.640 0.000 0.000 0.222 55 D C 2.072 178.430 176.300 0.096 0.000 0.976 55 D CA 0.510 54.540 54.000 0.051 0.000 0.915 55 D CB -0.270 40.543 40.800 0.021 0.000 0.896 55 D HN 0.214 nan 8.370 nan 0.000 0.523 56 R N 0.217 120.793 120.500 0.127 0.000 2.075 56 R HA 0.083 4.423 4.340 0.000 0.000 0.226 56 R C 2.039 178.514 176.300 0.291 0.000 1.114 56 R CA 0.224 56.460 56.100 0.227 0.000 0.972 56 R CB -0.501 29.927 30.300 0.213 0.000 0.869 56 R HN 0.268 nan 8.270 nan 0.000 0.437 57 I N 0.777 121.459 120.570 0.187 0.000 2.208 57 I HA -0.235 3.935 4.170 0.000 0.000 0.245 57 I C 2.146 178.363 176.117 0.167 0.000 1.097 57 I CA 1.568 62.963 61.300 0.158 0.000 1.363 57 I CB -1.084 36.956 38.000 0.066 0.000 1.051 57 I HN 0.056 nan 8.210 nan 0.000 0.413 58 A N -0.674 122.225 122.820 0.130 0.000 2.016 58 A HA -0.234 4.086 4.320 0.000 0.000 0.217 58 A C 2.169 179.836 177.584 0.139 0.000 1.162 58 A CA 1.344 53.445 52.037 0.107 0.000 0.662 58 A CB -0.845 18.194 19.000 0.066 0.000 0.812 58 A HN 0.528 nan 8.150 nan 0.000 0.450 59 H N -1.275 117.810 119.070 0.025 0.000 2.321 59 H HA -0.234 4.323 4.556 0.000 0.000 0.295 59 H C 1.678 176.929 175.328 -0.129 0.000 1.102 59 H CA 2.210 58.207 56.048 -0.085 0.000 1.266 59 H CB -0.495 29.179 29.762 -0.146 0.000 1.363 59 H HN 0.659 nan 8.280 nan 0.000 0.492 60 W N -0.339 120.884 121.300 -0.129 0.000 2.480 60 W HA 0.009 4.669 4.660 0.000 0.000 0.299 60 W C 2.873 179.341 176.519 -0.084 0.000 1.187 60 W CA 1.133 58.356 57.345 -0.203 0.000 1.347 60 W CB -0.496 28.866 29.460 -0.163 0.000 1.121 60 W HN -0.047 nan 8.180 nan 0.000 0.533 61 V N 0.496 120.527 119.914 0.194 0.000 2.380 61 V HA -0.204 3.916 4.120 0.000 0.000 0.251 61 V C 1.901 178.038 176.094 0.073 0.000 1.063 61 V CA 1.797 64.163 62.300 0.109 0.000 1.055 61 V CB -1.726 30.142 31.823 0.075 0.000 0.657 61 V HN 0.319 nan 8.190 nan 0.000 0.455 62 G N -0.743 108.096 108.800 0.065 0.000 3.392 62 G HA2 0.217 4.177 3.960 0.000 0.000 0.247 62 G HA3 0.217 4.177 3.960 0.000 0.000 0.247 62 G C 0.545 175.455 174.900 0.016 0.000 1.161 62 G CA 0.141 45.266 45.100 0.043 0.000 1.739 62 G HN 0.561 nan 8.290 nan 0.000 0.619 63 Q N -0.656 119.151 119.800 0.012 0.000 1.472 63 Q HA 0.193 4.533 4.340 0.000 0.000 0.141 63 Q C 0.307 176.330 176.000 0.039 0.000 0.779 63 Q CA 0.185 55.981 55.803 -0.013 0.000 0.683 63 Q CB 0.177 28.836 28.738 -0.131 0.000 1.193 63 Q HN 0.904 nan 8.270 nan 0.000 0.335 64 G N 0.807 109.641 108.800 0.057 0.000 3.129 64 G HA2 0.166 4.126 3.960 0.000 0.000 0.385 64 G HA3 0.166 4.126 3.960 0.000 0.000 0.385 64 G C -0.525 174.430 174.900 0.093 0.000 1.046 64 G CA 0.027 45.165 45.100 0.063 0.000 0.933 64 G HN 0.748 nan 8.290 nan 0.000 0.424 65 A N 2.133 125.000 122.820 0.078 0.000 2.518 65 A HA 0.841 5.161 4.320 0.000 0.000 0.295 65 A C 0.314 177.919 177.584 0.034 0.000 1.052 65 A CA 0.369 52.448 52.037 0.070 0.000 0.824 65 A CB 0.567 19.642 19.000 0.124 0.000 1.325 65 A HN 1.623 nan 8.150 nan 0.000 0.394 66 T N 1.567 116.127 114.554 0.011 0.000 2.788 66 T HA 0.345 4.695 4.350 0.000 0.000 0.333 66 T C 0.300 174.991 174.700 -0.015 0.000 1.090 66 T CA 0.823 62.920 62.100 -0.004 0.000 1.094 66 T CB 0.277 69.138 68.868 -0.012 0.000 0.999 66 T HN 0.959 nan 8.240 nan 0.000 0.549 67 I N 1.005 121.561 120.570 -0.024 0.000 2.500 67 I HA 0.352 4.522 4.170 0.000 0.000 0.286 67 I C 0.142 176.228 176.117 -0.050 0.000 1.063 67 I CA -0.540 60.736 61.300 -0.039 0.000 1.062 67 I CB 1.580 39.559 38.000 -0.035 0.000 1.223 67 I HN 0.638 nan 8.210 nan 0.000 0.435 68 S N 4.495 120.157 115.700 -0.062 0.000 2.558 68 S HA -0.003 4.467 4.470 0.000 0.000 0.288 68 S C 0.826 175.375 174.600 -0.084 0.000 1.318 68 S CA 0.457 58.617 58.200 -0.068 0.000 1.056 68 S CB 0.535 63.691 63.200 -0.075 0.000 0.853 68 S HN 0.770 nan 8.310 nan 0.000 0.505 69 D N 3.892 124.245 120.400 -0.078 0.000 2.212 69 D HA -0.204 4.436 4.640 0.000 0.000 0.197 69 D C 1.965 178.189 176.300 -0.126 0.000 1.004 69 D CA 1.575 55.523 54.000 -0.087 0.000 0.864 69 D CB -0.357 40.399 40.800 -0.073 0.000 1.027 69 D HN 0.619 nan 8.370 nan 0.000 0.455 70 R N 0.485 120.896 120.500 -0.148 0.000 2.165 70 R HA -0.221 4.119 4.340 0.000 0.000 0.254 70 R C 2.166 178.297 176.300 -0.282 0.000 1.153 70 R CA 1.942 57.909 56.100 -0.222 0.000 0.971 70 R CB -0.882 29.266 30.300 -0.253 0.000 0.878 70 R HN 0.398 nan 8.270 nan 0.000 0.449 71 V N -1.707 118.066 119.914 -0.236 0.000 2.407 71 V HA 0.092 4.212 4.120 0.000 0.000 0.245 71 V C 2.045 178.026 176.094 -0.190 0.000 1.041 71 V CA 1.635 63.790 62.300 -0.242 0.000 1.040 71 V CB -0.845 30.869 31.823 -0.182 0.000 0.671 71 V HN 0.361 nan 8.190 nan 0.000 0.455 72 A N 0.963 123.699 122.820 -0.140 0.000 1.877 72 A HA 0.058 4.378 4.320 0.000 0.000 0.216 72 A C 2.433 179.946 177.584 -0.118 0.000 1.186 72 A CA 2.271 54.244 52.037 -0.107 0.000 0.620 72 A CB -1.266 17.686 19.000 -0.079 0.000 0.822 72 A HN 1.186 nan 8.150 nan 0.000 0.443 73 A N -1.053 121.686 122.820 -0.135 0.000 2.248 73 A HA 0.249 4.569 4.320 0.000 0.000 0.210 73 A C 1.899 179.379 177.584 -0.173 0.000 1.174 73 A CA 0.882 52.839 52.037 -0.134 0.000 0.750 73 A CB -0.436 18.488 19.000 -0.128 0.000 0.780 73 A HN 0.490 nan 8.150 nan 0.000 0.478 74 L N -1.144 119.946 121.223 -0.222 0.000 2.221 74 L HA 0.051 4.391 4.340 0.000 0.000 0.202 74 L C 2.236 179.002 176.870 -0.173 0.000 1.074 74 L CA 0.547 55.227 54.840 -0.267 0.000 0.795 74 L CB -0.336 41.470 42.059 -0.420 0.000 0.960 74 L HN 0.355 nan 8.230 nan 0.000 0.458 75 I N -0.246 120.238 120.570 -0.143 0.000 2.179 75 I HA -0.278 3.892 4.170 0.000 0.000 0.242 75 I C 2.527 178.598 176.117 -0.077 0.000 1.088 75 I CA 1.059 62.301 61.300 -0.097 0.000 1.357 75 I CB -0.442 37.512 38.000 -0.077 0.000 1.051 75 I HN 0.193 nan 8.210 nan 0.000 0.409 76 K N 1.085 121.438 120.400 -0.079 0.000 2.160 76 K HA -0.196 4.124 4.320 0.000 0.000 0.206 76 K C 1.550 178.116 176.600 -0.057 0.000 1.047 76 K CA 1.578 57.828 56.287 -0.062 0.000 0.930 76 K CB -0.198 32.264 32.500 -0.064 0.000 0.720 76 K HN 0.514 nan 8.250 nan 0.000 0.450 77 E N -0.111 120.047 120.200 -0.070 0.000 2.481 77 E HA 0.026 4.376 4.350 0.000 0.000 0.198 77 E C 0.243 176.815 176.600 -0.047 0.000 1.027 77 E CA -0.147 56.220 56.400 -0.055 0.000 0.900 77 E CB 0.678 30.342 29.700 -0.060 0.000 0.993 77 E HN -0.108 nan 8.360 nan 0.000 0.482 78 V N 2.566 122.447 119.914 -0.056 0.000 3.351 78 V HA -0.038 4.082 4.120 0.000 0.000 0.364 78 V C 0.737 176.812 176.094 -0.032 0.000 1.219 78 V CA 0.470 62.742 62.300 -0.047 0.000 1.382 78 V CB -1.403 30.385 31.823 -0.060 0.000 1.203 78 V HN 0.392 nan 8.190 nan 0.000 0.448 79 N N 0.261 118.945 118.700 -0.026 0.000 2.927 79 N HA -0.250 4.490 4.740 0.000 0.000 0.215 79 N C 0.594 176.092 175.510 -0.019 0.000 0.868 79 N CA 1.963 55.002 53.050 -0.018 0.000 1.075 79 N CB -0.660 37.819 38.487 -0.014 0.000 0.989 79 N HN 0.654 nan 8.380 nan 0.000 0.609 80 K N 0.000 120.386 120.400 -0.024 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 80 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543