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 3ggm_1_B DATA FIRST_RESID 0 DATA SEQUENCE MNVPDMILYN GKITTLDPSQ PEVSAIAITD GLITAVGGDE LLNSATEKTK DATA SEQUENCE KIDLKRKRAI PGLNDSHIHV IRGL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.299 176.300 -0.002 0.000 0.000 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 0 M CB 0.000 32.599 32.600 -0.003 0.000 0.000 1 N N 0.475 119.173 118.700 -0.002 0.000 2.558 1 N HA 0.659 5.399 4.740 -0.000 0.000 0.285 1 N C -1.873 173.636 175.510 -0.002 0.000 1.112 1 N CA -0.202 52.847 53.050 -0.002 0.000 0.857 1 N CB 2.581 41.068 38.487 -0.001 0.000 1.376 1 N HN -0.056 nan 8.380 nan 0.000 0.526 2 V N 2.837 122.750 119.914 -0.002 0.000 2.815 2 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 2 V C -2.162 173.931 176.094 -0.002 0.000 1.064 2 V CA -1.911 60.387 62.300 -0.003 0.000 0.952 2 V CB 2.070 33.890 31.823 -0.004 0.000 1.020 2 V HN 0.480 nan 8.190 nan 0.000 0.439 3 P HA 0.161 nan 4.420 nan 0.000 0.268 3 P C 0.124 177.426 177.300 0.003 0.000 1.204 3 P CA 0.038 63.138 63.100 0.001 0.000 0.768 3 P CB 0.577 32.278 31.700 0.001 0.000 0.842 4 D N 1.104 121.507 120.400 0.005 0.000 2.249 4 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 4 D C 0.579 176.886 176.300 0.011 0.000 0.962 4 D CA 1.399 55.403 54.000 0.007 0.000 0.860 4 D CB 0.327 41.130 40.800 0.006 0.000 0.955 4 D HN 0.258 nan 8.370 nan 0.000 0.505 5 M N 0.305 119.914 119.600 0.015 0.000 2.465 5 M HA 0.385 4.865 4.480 -0.000 0.000 0.284 5 M C -2.334 173.986 176.300 0.033 0.000 1.212 5 M CA -0.362 54.953 55.300 0.025 0.000 0.910 5 M CB 2.608 35.222 32.600 0.023 0.000 1.725 5 M HN -0.251 nan 8.290 nan 0.000 0.477 6 I N 5.534 126.137 120.570 0.054 0.000 2.497 6 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 6 I C -1.443 174.768 176.117 0.157 0.000 1.060 6 I CA -0.558 60.789 61.300 0.078 0.000 1.071 6 I CB 1.623 39.650 38.000 0.046 0.000 1.216 6 I HN 0.632 nan 8.210 nan 0.000 0.442 7 L N 7.234 128.538 121.223 0.136 0.000 2.295 7 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 7 L C -0.714 176.276 176.870 0.200 0.000 1.035 7 L CA -0.753 54.165 54.840 0.131 0.000 0.806 7 L CB 0.932 43.018 42.059 0.044 0.000 1.214 7 L HN 0.507 nan 8.230 nan 0.000 0.426 8 Y N 0.724 121.023 120.300 -0.001 0.000 2.677 8 Y HA 0.439 4.989 4.550 -0.000 0.000 0.334 8 Y C 0.189 176.089 175.900 -0.001 0.000 1.154 8 Y CA -2.322 55.777 58.100 -0.001 0.000 1.070 8 Y CB 0.672 39.132 38.460 -0.001 0.000 1.294 8 Y HN 0.618 nan 8.280 nan 0.000 0.475 9 N N -0.548 118.165 118.700 0.022 0.000 2.725 9 N HA -0.079 4.661 4.740 -0.000 0.000 0.251 9 N C -0.672 174.777 175.510 -0.103 0.000 1.031 9 N CA 1.241 54.254 53.050 -0.061 0.000 0.720 9 N CB -1.067 37.326 38.487 -0.156 0.000 0.930 9 N HN 1.407 nan 8.380 nan 0.000 0.543 10 G N -0.453 108.314 108.800 -0.054 0.000 3.086 10 G HA2 0.665 4.625 3.960 -0.000 0.000 0.282 10 G HA3 0.665 4.625 3.960 -0.000 0.000 0.282 10 G C -1.306 173.581 174.900 -0.021 0.000 1.343 10 G CA -0.822 44.248 45.100 -0.050 0.000 0.895 10 G HN 0.185 nan 8.290 nan 0.000 0.557 11 K N 0.524 120.912 120.400 -0.019 0.000 2.425 11 K HA 0.507 4.827 4.320 -0.000 0.000 0.259 11 K C -1.131 175.465 176.600 -0.007 0.000 0.978 11 K CA -0.203 56.079 56.287 -0.010 0.000 0.883 11 K CB 1.750 34.243 32.500 -0.011 0.000 1.110 11 K HN 0.274 nan 8.250 nan 0.000 0.436 12 I N 2.273 122.843 120.570 -0.001 0.000 2.439 12 I HA 0.168 4.338 4.170 -0.000 0.000 0.285 12 I C -0.197 175.922 176.117 0.003 0.000 1.021 12 I CA -0.733 60.568 61.300 0.001 0.000 1.091 12 I CB 2.097 40.101 38.000 0.006 0.000 1.242 12 I HN 0.389 nan 8.210 nan 0.000 0.439 13 T N 4.138 118.692 114.554 0.001 0.000 2.817 13 T HA 0.388 4.738 4.350 -0.000 0.000 0.293 13 T C 0.287 174.989 174.700 0.002 0.000 0.964 13 T CA -0.272 61.829 62.100 0.001 0.000 1.085 13 T CB 0.955 69.823 68.868 -0.000 0.000 0.921 13 T HN 0.756 nan 8.240 nan 0.000 0.502 14 T N 0.789 115.345 114.554 0.003 0.000 2.908 14 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 14 T C 0.274 174.976 174.700 0.003 0.000 1.034 14 T CA -1.040 61.062 62.100 0.004 0.000 1.010 14 T CB 0.860 69.731 68.868 0.005 0.000 1.068 14 T HN 0.403 nan 8.240 nan 0.000 0.481 15 L N 1.816 123.040 121.223 0.003 0.000 2.888 15 L HA 0.319 4.659 4.340 -0.000 0.000 0.237 15 L C 0.411 177.283 176.870 0.003 0.000 1.288 15 L CA -0.191 54.650 54.840 0.002 0.000 1.110 15 L CB -0.326 41.734 42.059 0.002 0.000 1.441 15 L HN 0.711 nan 8.230 nan 0.000 0.474 16 D N 0.830 121.231 120.400 0.003 0.000 2.427 16 D HA 0.202 4.842 4.640 -0.000 0.000 0.226 16 D C -1.761 174.540 176.300 0.003 0.000 1.076 16 D CA -1.992 52.010 54.000 0.003 0.000 0.849 16 D CB 2.142 42.944 40.800 0.004 0.000 1.052 16 D HN -0.079 nan 8.370 nan 0.000 0.515 17 P HA -0.119 nan 4.420 nan 0.000 0.217 17 P C 1.124 178.425 177.300 0.002 0.000 1.151 17 P CA 0.975 64.076 63.100 0.002 0.000 0.849 17 P CB 0.391 32.092 31.700 0.002 0.000 0.787 18 S N -1.933 113.768 115.700 0.002 0.000 2.489 18 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 18 S C 1.028 175.629 174.600 0.003 0.000 0.995 18 S CA 0.502 58.703 58.200 0.003 0.000 0.934 18 S CB -0.317 62.884 63.200 0.003 0.000 0.771 18 S HN 0.230 nan 8.310 nan 0.000 0.522 19 Q N 0.266 120.068 119.800 0.004 0.000 3.966 19 Q HA 0.158 4.498 4.340 -0.000 0.000 0.198 19 Q C -2.431 173.572 176.000 0.004 0.000 0.872 19 Q CA -1.196 54.610 55.803 0.004 0.000 0.767 19 Q CB 1.100 29.841 28.738 0.005 0.000 1.516 19 Q HN 0.083 nan 8.270 nan 0.000 0.434 20 P HA -0.119 nan 4.420 nan 0.000 0.222 20 P C -0.049 177.254 177.300 0.004 0.000 1.147 20 P CA 0.984 64.086 63.100 0.003 0.000 0.790 20 P CB 0.470 32.172 31.700 0.002 0.000 0.780 21 E N 0.115 120.318 120.200 0.005 0.000 2.256 21 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 21 E C -0.961 175.643 176.600 0.008 0.000 0.877 21 E CA -0.898 55.505 56.400 0.005 0.000 0.757 21 E CB 2.040 31.743 29.700 0.004 0.000 1.183 21 E HN -0.131 nan 8.360 nan 0.000 0.418 22 V N 0.928 120.847 119.914 0.010 0.000 3.167 22 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 22 V C 0.146 176.250 176.094 0.017 0.000 1.207 22 V CA 0.029 62.337 62.300 0.015 0.000 1.059 22 V CB 1.644 33.477 31.823 0.017 0.000 1.079 22 V HN 0.736 nan 8.190 nan 0.000 0.446 23 S N -0.660 115.056 115.700 0.027 0.000 2.578 23 S HA 0.778 5.248 4.470 -0.000 0.000 0.228 23 S C 0.413 175.046 174.600 0.054 0.000 1.022 23 S CA 0.356 58.575 58.200 0.032 0.000 0.967 23 S CB 0.355 63.577 63.200 0.037 0.000 0.914 23 S HN 2.129 nan 8.310 nan 0.000 0.515 24 A N 0.835 123.691 122.820 0.060 0.000 2.572 24 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 24 A C -1.347 176.270 177.584 0.056 0.000 1.072 24 A CA -0.755 51.333 52.037 0.086 0.000 0.691 24 A CB 1.430 20.502 19.000 0.120 0.000 1.291 24 A HN 0.602 nan 8.150 nan 0.000 0.404 25 I N 0.164 120.769 120.570 0.058 0.000 2.827 25 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 25 I C -0.667 175.473 176.117 0.038 0.000 1.235 25 I CA -0.783 60.540 61.300 0.038 0.000 1.021 25 I CB 2.081 40.098 38.000 0.028 0.000 1.259 25 I HN 0.983 nan 8.210 nan 0.000 0.427 26 A N 7.826 130.661 122.820 0.025 0.000 2.318 26 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 26 A C -1.099 176.494 177.584 0.015 0.000 1.159 26 A CA -0.503 51.546 52.037 0.020 0.000 0.799 26 A CB 0.830 19.837 19.000 0.011 0.000 1.194 26 A HN 0.588 nan 8.150 nan 0.000 0.479 27 I N 2.266 122.845 120.570 0.015 0.000 2.362 27 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 27 I C -0.417 175.705 176.117 0.008 0.000 0.994 27 I CA -0.209 61.098 61.300 0.011 0.000 1.158 27 I CB 2.205 40.212 38.000 0.011 0.000 1.315 27 I HN 0.554 nan 8.210 nan 0.000 0.451 28 T N 3.387 117.944 114.554 0.005 0.000 2.815 28 T HA 0.181 4.531 4.350 -0.000 0.000 0.289 28 T C -0.180 174.521 174.700 0.003 0.000 1.000 28 T CA -0.364 61.738 62.100 0.004 0.000 0.958 28 T CB 0.860 69.729 68.868 0.002 0.000 0.944 28 T HN 0.733 nan 8.240 nan 0.000 0.442 29 D N 2.566 122.967 120.400 0.002 0.000 2.697 29 D HA -0.171 4.469 4.640 -0.000 0.000 0.235 29 D C 1.346 177.647 176.300 0.001 0.000 1.167 29 D CA 2.005 56.006 54.000 0.002 0.000 0.656 29 D CB -1.192 39.609 40.800 0.001 0.000 1.025 29 D HN 1.193 nan 8.370 nan 0.000 0.419 30 G N -1.028 107.773 108.800 0.001 0.000 2.184 30 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 30 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 30 G C 0.352 175.253 174.900 0.001 0.000 0.975 30 G CA 0.519 45.619 45.100 0.000 0.000 0.642 30 G HN 0.610 nan 8.290 nan 0.000 0.536 31 L N 1.085 122.309 121.223 0.002 0.000 2.346 31 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 31 L C 0.511 177.383 176.870 0.004 0.000 1.007 31 L CA -1.525 53.317 54.840 0.003 0.000 0.818 31 L CB 1.543 43.603 42.059 0.002 0.000 1.284 31 L HN -0.107 nan 8.230 nan 0.000 0.424 32 I N 1.820 122.393 120.570 0.004 0.000 2.517 32 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 32 I C 1.171 177.291 176.117 0.005 0.000 1.106 32 I CA 0.596 61.900 61.300 0.006 0.000 1.402 32 I CB 0.746 38.750 38.000 0.006 0.000 1.399 32 I HN 0.712 nan 8.210 nan 0.000 0.535 33 T N 4.892 119.450 114.554 0.006 0.000 3.034 33 T HA 0.369 4.719 4.350 -0.000 0.000 0.248 33 T C 0.564 175.267 174.700 0.005 0.000 1.040 33 T CA 0.510 62.612 62.100 0.004 0.000 1.107 33 T CB 0.509 69.379 68.868 0.003 0.000 0.932 33 T HN 0.768 nan 8.240 nan 0.000 0.474 34 A N 0.661 123.486 122.820 0.007 0.000 2.612 34 A HA 0.715 5.035 4.320 -0.000 0.000 0.293 34 A C -1.491 176.100 177.584 0.011 0.000 1.075 34 A CA -0.755 51.286 52.037 0.007 0.000 0.680 34 A CB 1.254 20.257 19.000 0.005 0.000 1.279 34 A HN 0.396 nan 8.150 nan 0.000 0.411 35 V N -1.449 118.471 119.914 0.011 0.000 3.007 35 V HA 1.065 5.184 4.120 -0.000 0.000 0.311 35 V C 0.180 176.283 176.094 0.015 0.000 1.120 35 V CA 0.348 62.657 62.300 0.015 0.000 0.980 35 V CB 1.122 32.953 31.823 0.013 0.000 1.033 35 V HN 2.739 nan 8.190 nan 0.000 0.429 36 G N 1.389 110.202 108.800 0.021 0.000 2.534 36 G HA2 0.585 4.545 3.960 -0.000 0.000 0.142 36 G HA3 0.585 4.545 3.960 -0.000 0.000 0.142 36 G C -0.046 174.871 174.900 0.030 0.000 1.178 36 G CA 0.341 45.453 45.100 0.020 0.000 1.037 36 G HN 1.692 nan 8.290 nan 0.000 0.474 37 G N -1.279 107.538 108.800 0.028 0.000 2.990 37 G HA2 0.493 4.453 3.960 -0.000 0.000 0.208 37 G HA3 0.493 4.453 3.960 -0.000 0.000 0.208 37 G C 0.282 175.206 174.900 0.042 0.000 1.334 37 G CA 0.811 45.935 45.100 0.040 0.000 1.024 37 G HN 0.384 nan 8.290 nan 0.000 0.574 38 D N 0.577 121.004 120.400 0.045 0.000 2.271 38 D HA -0.131 4.509 4.640 -0.000 0.000 0.207 38 D C 2.301 178.575 176.300 -0.043 0.000 0.983 38 D CA 1.185 55.191 54.000 0.010 0.000 0.878 38 D CB 0.063 40.874 40.800 0.019 0.000 0.920 38 D HN 0.638 nan 8.370 nan 0.000 0.479 39 E N 1.000 121.188 120.200 -0.020 0.000 2.333 39 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 39 E C 1.908 178.487 176.600 -0.036 0.000 1.007 39 E CA 0.326 56.709 56.400 -0.028 0.000 0.845 39 E CB -0.459 29.233 29.700 -0.014 0.000 0.766 39 E HN 0.230 nan 8.360 nan 0.000 0.507 40 L N 0.784 121.987 121.223 -0.032 0.000 2.275 40 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 40 L C 2.469 179.302 176.870 -0.062 0.000 1.119 40 L CA 0.956 55.778 54.840 -0.031 0.000 0.790 40 L CB -0.552 41.504 42.059 -0.006 0.000 0.919 40 L HN 0.127 nan 8.230 nan 0.000 0.443 41 L N -0.701 120.453 121.223 -0.116 0.000 2.191 41 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 41 L C 1.942 178.752 176.870 -0.100 0.000 1.103 41 L CA 0.653 55.398 54.840 -0.159 0.000 0.769 41 L CB -0.592 41.303 42.059 -0.274 0.000 0.908 41 L HN 0.364 nan 8.230 nan 0.000 0.438 42 N N -0.271 118.384 118.700 -0.074 0.000 2.443 42 N HA -0.129 4.610 4.740 -0.000 0.000 0.184 42 N C 1.884 177.371 175.510 -0.039 0.000 1.037 42 N CA 1.464 54.483 53.050 -0.051 0.000 0.896 42 N CB -0.094 38.369 38.487 -0.039 0.000 0.959 42 N HN 0.401 nan 8.380 nan 0.000 0.442 43 S N -1.027 114.651 115.700 -0.037 0.000 2.575 43 S HA 0.340 4.810 4.470 -0.000 0.000 0.215 43 S C 0.763 175.348 174.600 -0.025 0.000 0.966 43 S CA -0.542 57.643 58.200 -0.026 0.000 0.911 43 S CB 0.212 63.401 63.200 -0.019 0.000 0.780 43 S HN 0.231 nan 8.310 nan 0.000 0.514 44 A N 2.202 125.001 122.820 -0.035 0.000 2.354 44 A HA 0.618 4.938 4.320 -0.000 0.000 0.269 44 A C 0.771 178.340 177.584 -0.025 0.000 1.109 44 A CA -0.145 51.874 52.037 -0.030 0.000 0.800 44 A CB 0.438 19.413 19.000 -0.043 0.000 1.045 44 A HN 0.561 nan 8.150 nan 0.000 0.489 45 T N -0.628 113.915 114.554 -0.017 0.000 2.898 45 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 45 T C 0.683 175.375 174.700 -0.012 0.000 1.059 45 T CA 0.136 62.227 62.100 -0.013 0.000 0.958 45 T CB 0.426 69.288 68.868 -0.009 0.000 1.594 45 T HN 0.567 nan 8.240 nan 0.000 0.598 46 E N -0.147 120.048 120.200 -0.008 0.000 2.299 46 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 46 E C 2.023 178.622 176.600 -0.002 0.000 0.998 46 E CA 0.386 56.783 56.400 -0.006 0.000 0.851 46 E CB 0.060 29.757 29.700 -0.004 0.000 0.795 46 E HN 0.517 nan 8.360 nan 0.000 0.492 47 K N 0.756 121.155 120.400 -0.002 0.000 2.305 47 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 47 K C 0.854 177.456 176.600 0.003 0.000 1.047 47 K CA 0.661 56.948 56.287 0.001 0.000 0.976 47 K CB 0.099 32.599 32.500 0.001 0.000 0.765 47 K HN 0.092 nan 8.250 nan 0.000 0.474 48 T N 0.995 115.550 114.554 0.001 0.000 2.817 48 T HA 0.116 4.466 4.350 -0.000 0.000 0.295 48 T C -0.127 174.579 174.700 0.011 0.000 0.958 48 T CA -0.660 61.442 62.100 0.004 0.000 1.157 48 T CB 0.541 69.408 68.868 -0.002 0.000 0.898 48 T HN -0.194 nan 8.240 nan 0.000 0.536 49 K N 3.106 123.516 120.400 0.017 0.000 2.322 49 K HA 0.442 4.762 4.320 -0.000 0.000 0.283 49 K C -0.138 176.487 176.600 0.043 0.000 1.042 49 K CA -0.139 56.163 56.287 0.026 0.000 0.958 49 K CB 0.695 33.209 32.500 0.023 0.000 0.984 49 K HN 0.585 nan 8.250 nan 0.000 0.473 50 K N 2.204 122.641 120.400 0.062 0.000 2.316 50 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 50 K C -0.675 176.020 176.600 0.157 0.000 0.934 50 K CA -0.334 56.024 56.287 0.119 0.000 0.802 50 K CB 1.642 34.204 32.500 0.103 0.000 1.171 50 K HN 0.392 nan 8.250 nan 0.000 0.426 51 I N 1.258 121.950 120.570 0.204 0.000 2.534 51 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 51 I C -1.109 174.935 176.117 -0.122 0.000 1.077 51 I CA -0.823 60.523 61.300 0.078 0.000 1.051 51 I CB 2.049 40.059 38.000 0.018 0.000 1.234 51 I HN 0.566 nan 8.210 nan 0.000 0.425 52 D N 6.792 127.029 120.400 -0.272 0.000 2.336 52 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 52 D C 0.847 176.923 176.300 -0.373 0.000 1.213 52 D CA -0.034 53.551 54.000 -0.691 0.000 0.870 52 D CB 1.432 41.991 40.800 -0.401 0.000 1.076 52 D HN 0.497 nan 8.370 nan 0.000 0.483 53 L N 3.437 124.434 121.223 -0.375 0.000 2.465 53 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 53 L C 1.205 177.984 176.870 -0.150 0.000 1.145 53 L CA 0.302 55.026 54.840 -0.194 0.000 0.834 53 L CB -0.362 41.608 42.059 -0.147 0.000 0.944 53 L HN 0.490 nan 8.230 nan 0.000 0.451 54 K N 0.706 120.997 120.400 -0.181 0.000 3.077 54 K HA -0.243 4.077 4.320 -0.000 0.000 0.264 54 K C 0.013 176.567 176.600 -0.077 0.000 1.008 54 K CA 0.145 56.364 56.287 -0.113 0.000 0.740 54 K CB -0.770 31.681 32.500 -0.083 0.000 1.273 54 K HN 0.251 nan 8.250 nan 0.000 0.477 55 R N -2.858 117.594 120.500 -0.080 0.000 3.892 55 R HA -0.145 4.195 4.340 -0.000 0.000 0.441 55 R C -0.091 176.183 176.300 -0.043 0.000 1.052 55 R CA 1.576 57.646 56.100 -0.051 0.000 1.190 55 R CB -1.802 28.477 30.300 -0.035 0.000 1.808 55 R HN 0.506 nan 8.270 nan 0.000 0.538 56 K N 1.188 121.557 120.400 -0.052 0.000 2.230 56 K HA 0.172 4.492 4.320 -0.000 0.000 0.253 56 K C 0.721 177.301 176.600 -0.033 0.000 1.008 56 K CA -0.366 55.898 56.287 -0.040 0.000 0.910 56 K CB 0.528 33.002 32.500 -0.043 0.000 0.994 56 K HN 0.066 nan 8.250 nan 0.000 0.495 57 R N 0.589 121.074 120.500 -0.024 0.000 2.308 57 R HA 0.289 4.629 4.340 -0.000 0.000 0.305 57 R C -1.208 175.081 176.300 -0.018 0.000 1.053 57 R CA -0.196 55.893 56.100 -0.018 0.000 0.957 57 R CB 0.919 31.210 30.300 -0.013 0.000 1.022 57 R HN 0.655 nan 8.270 nan 0.000 0.461 58 A N 6.076 128.887 122.820 -0.016 0.000 2.288 58 A HA 0.556 4.876 4.320 -0.000 0.000 0.320 58 A C -0.659 176.920 177.584 -0.009 0.000 1.217 58 A CA -0.738 51.291 52.037 -0.014 0.000 0.840 58 A CB 0.605 19.597 19.000 -0.013 0.000 1.179 58 A HN 0.759 nan 8.150 nan 0.000 0.504 59 I N 3.581 124.146 120.570 -0.008 0.000 2.545 59 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 59 I C -1.838 174.275 176.117 -0.006 0.000 1.040 59 I CA -1.907 59.389 61.300 -0.006 0.000 1.068 59 I CB 2.291 40.287 38.000 -0.007 0.000 1.251 59 I HN 0.596 nan 8.210 nan 0.000 0.424 60 P HA 0.160 nan 4.420 nan 0.000 0.268 60 P C -0.031 177.264 177.300 -0.008 0.000 1.205 60 P CA -0.194 62.903 63.100 -0.005 0.000 0.771 60 P CB 0.540 32.238 31.700 -0.003 0.000 0.858 61 G N 1.977 110.770 108.800 -0.012 0.000 2.544 61 G HA2 0.265 4.225 3.960 -0.000 0.000 0.242 61 G HA3 0.265 4.225 3.960 -0.000 0.000 0.242 61 G C -0.385 174.505 174.900 -0.017 0.000 1.247 61 G CA -0.616 44.474 45.100 -0.017 0.000 0.840 61 G HN 0.586 nan 8.290 nan 0.000 0.578 62 L N 1.217 122.429 121.223 -0.019 0.000 2.562 62 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 62 L C 0.227 177.085 176.870 -0.020 0.000 1.167 62 L CA -0.119 54.713 54.840 -0.014 0.000 0.917 62 L CB 0.093 42.145 42.059 -0.011 0.000 1.187 62 L HN 0.551 nan 8.230 nan 0.000 0.482 63 N N 3.262 121.956 118.700 -0.009 0.000 2.776 63 N HA 0.353 5.093 4.740 -0.000 0.000 0.245 63 N C -1.681 173.833 175.510 0.007 0.000 1.121 63 N CA -0.452 52.592 53.050 -0.011 0.000 0.852 63 N CB 0.494 38.975 38.487 -0.011 0.000 1.142 63 N HN 0.727 nan 8.380 nan 0.000 0.514 64 D N -0.213 120.195 120.400 0.015 0.000 2.879 64 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 64 D C 0.735 177.050 176.300 0.024 0.000 1.171 64 D CA -0.615 53.415 54.000 0.051 0.000 0.868 64 D CB 1.531 42.393 40.800 0.103 0.000 1.598 64 D HN 0.286 nan 8.370 nan 0.000 0.497 65 S N 1.924 117.602 115.700 -0.037 0.000 2.469 65 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 65 S C 0.975 175.435 174.600 -0.232 0.000 0.998 65 S CA 0.995 59.096 58.200 -0.165 0.000 0.957 65 S CB -0.422 62.614 63.200 -0.273 0.000 0.764 65 S HN 0.612 nan 8.310 nan 0.000 0.514 66 H N 0.396 119.476 119.070 0.017 0.000 2.539 66 H HA 0.516 5.072 4.556 -0.000 0.000 0.269 66 H C 0.045 175.391 175.328 0.030 0.000 0.980 66 H CA 0.111 56.172 56.048 0.021 0.000 1.152 66 H CB 0.095 29.865 29.762 0.014 0.000 1.407 66 H HN 0.411 nan 8.280 nan 0.000 0.564 67 I N 0.010 120.652 120.570 0.120 0.000 2.582 67 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 67 I C -0.836 175.327 176.117 0.078 0.000 1.066 67 I CA -0.989 60.368 61.300 0.096 0.000 1.053 67 I CB 2.250 40.293 38.000 0.072 0.000 1.241 67 I HN 0.117 nan 8.210 nan 0.000 0.421 68 H N 5.290 124.371 119.070 0.018 0.000 2.541 68 H HA 0.506 5.062 4.556 -0.000 0.000 0.316 68 H C -1.203 174.131 175.328 0.010 0.000 1.043 68 H CA -0.465 55.589 56.048 0.009 0.000 1.232 68 H CB 1.271 31.036 29.762 0.005 0.000 1.406 68 H HN 0.304 nan 8.280 nan 0.000 0.469 69 V N 7.935 127.659 119.914 -0.317 0.000 2.389 69 V HA 0.077 4.197 4.120 -0.000 0.000 0.264 69 V C 0.544 176.552 176.094 -0.143 0.000 1.049 69 V CA -0.379 61.829 62.300 -0.154 0.000 0.932 69 V CB 0.162 31.905 31.823 -0.134 0.000 1.011 69 V HN 0.743 nan 8.190 nan 0.000 0.475 70 I N 7.013 127.624 120.570 0.069 0.000 2.581 70 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 70 I C 0.730 176.877 176.117 0.051 0.000 1.129 70 I CA 0.153 61.533 61.300 0.134 0.000 1.397 70 I CB 0.026 38.098 38.000 0.119 0.000 1.399 70 I HN 0.506 nan 8.210 nan 0.000 0.537 71 R N 4.268 124.800 120.500 0.054 0.000 2.596 71 R HA 0.489 4.829 4.340 -0.000 0.000 0.267 71 R C 0.881 177.199 176.300 0.031 0.000 1.026 71 R CA -0.318 55.796 56.100 0.023 0.000 1.087 71 R CB 0.955 31.260 30.300 0.009 0.000 1.132 71 R HN 0.888 nan 8.270 nan 0.000 0.531 72 G N 0.072 108.882 108.800 0.018 0.000 2.136 72 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 72 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 72 G C -0.189 174.720 174.900 0.015 0.000 0.989 72 G CA 0.194 45.303 45.100 0.016 0.000 0.682 72 G HN 0.482 nan 8.290 nan 0.000 0.522 73 L N 0.000 121.232 121.223 0.015 0.000 0.000 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 73 L CA 0.000 54.848 54.840 0.013 0.000 0.000 73 L CB 0.000 42.064 42.059 0.009 0.000 0.000 73 L HN 0.000 nan 8.230 nan 0.000 0.000