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 1z9f_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSFFNKIIL IGRLVRDPEE RYTLXXTPVT TFTIAVDRXX XXXXXXXXXT DATA SEQUENCE TDFFRIVTFG RLAEFARTYL TKGRLVLVEG EMRMRRXXXX XXXKRVSPEV DATA SEQUENCE VANVVRFMD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.370 175.328 0.070 0.000 0.993 0 H CA 0.000 56.072 56.048 0.040 0.000 1.023 0 H CB 0.000 29.779 29.762 0.029 0.000 1.292 1 M N 0.866 120.562 119.600 0.160 0.000 1.387 1 M HA -0.016 4.461 4.480 -0.004 0.000 0.171 1 M C -0.419 176.029 176.300 0.246 0.000 0.886 1 M CA 1.138 56.554 55.300 0.193 0.000 0.657 1 M CB -0.430 32.251 32.600 0.134 0.000 1.675 1 M HN 0.807 nan 8.290 nan 0.000 0.649 2 S N -0.079 115.678 115.700 0.096 0.000 2.761 2 S HA 0.005 4.472 4.470 -0.004 0.000 0.267 2 S C -0.847 173.421 174.600 -0.553 0.000 1.401 2 S CA 0.496 58.571 58.200 -0.208 0.000 0.984 2 S CB -1.382 61.631 63.200 -0.312 0.000 1.243 2 S HN 0.435 nan 8.310 nan 0.000 0.727 3 F N 0.187 120.189 119.950 0.086 0.000 2.664 3 F HA 0.864 5.389 4.527 -0.003 0.000 0.317 3 F C -0.530 175.396 175.800 0.209 0.000 1.108 3 F CA -0.968 57.097 58.000 0.108 0.000 0.957 3 F CB 1.314 40.352 39.000 0.063 0.000 1.365 3 F HN 0.148 nan 8.300 nan 0.000 0.475 4 F N 2.026 122.091 119.950 0.193 0.000 2.672 4 F HA 0.476 5.001 4.527 -0.003 0.000 0.311 4 F C -1.796 174.049 175.800 0.075 0.000 1.113 4 F CA -0.768 57.288 58.000 0.093 0.000 0.996 4 F CB 1.586 40.615 39.000 0.047 0.000 1.286 4 F HN 0.406 nan 8.300 nan 0.000 0.441 5 N N 4.624 122.915 118.700 -0.683 0.000 2.599 5 N HA 0.313 5.050 4.740 -0.004 0.000 0.283 5 N C -2.227 172.890 175.510 -0.654 0.000 1.160 5 N CA -0.367 52.406 53.050 -0.461 0.000 0.869 5 N CB 1.544 39.905 38.487 -0.211 0.000 1.448 5 N HN 0.582 nan 8.380 nan 0.000 0.535 6 K N 3.627 123.697 120.400 -0.551 0.000 2.507 6 K HA 0.575 4.892 4.320 -0.004 0.000 0.251 6 K C -1.655 174.841 176.600 -0.174 0.000 0.943 6 K CA -0.540 55.513 56.287 -0.390 0.000 0.794 6 K CB 1.059 33.316 32.500 -0.405 0.000 1.188 6 K HN 0.605 nan 8.250 nan 0.000 0.428 7 I N 5.367 125.852 120.570 -0.141 0.000 2.545 7 I HA 0.558 4.726 4.170 -0.004 0.000 0.292 7 I C -1.314 174.733 176.117 -0.116 0.000 1.040 7 I CA -0.994 60.234 61.300 -0.121 0.000 1.068 7 I CB 1.105 39.022 38.000 -0.138 0.000 1.251 7 I HN 0.651 nan 8.210 nan 0.000 0.424 8 I N 8.043 128.547 120.570 -0.110 0.000 2.447 8 I HA 0.429 4.597 4.170 -0.004 0.000 0.287 8 I C -1.128 174.909 176.117 -0.134 0.000 1.023 8 I CA -0.474 60.768 61.300 -0.097 0.000 1.083 8 I CB 1.736 39.706 38.000 -0.051 0.000 1.245 8 I HN 0.360 nan 8.210 nan 0.000 0.434 9 L N 6.884 128.015 121.223 -0.153 0.000 2.381 9 L HA 0.647 4.985 4.340 -0.004 0.000 0.268 9 L C -0.817 176.001 176.870 -0.088 0.000 0.997 9 L CA -0.670 54.057 54.840 -0.189 0.000 0.818 9 L CB 2.823 44.673 42.059 -0.349 0.000 1.310 9 L HN 0.461 nan 8.230 nan 0.000 0.416 10 I N 1.595 122.132 120.570 -0.056 0.000 2.439 10 I HA 0.714 4.882 4.170 -0.004 0.000 0.285 10 I C 0.095 176.218 176.117 0.010 0.000 1.021 10 I CA -0.193 61.103 61.300 -0.006 0.000 1.091 10 I CB 1.869 39.871 38.000 0.004 0.000 1.242 10 I HN 0.720 nan 8.210 nan 0.000 0.439 11 G N 5.310 114.136 108.800 0.044 0.000 2.649 11 G HA2 0.579 4.536 3.960 -0.004 0.000 0.290 11 G HA3 0.579 4.536 3.960 -0.004 0.000 0.290 11 G C -1.469 173.486 174.900 0.091 0.000 1.426 11 G CA -0.983 44.152 45.100 0.057 0.000 0.794 11 G HN 0.586 nan 8.290 nan 0.000 0.483 12 R N -0.459 120.092 120.500 0.085 0.000 2.457 12 R HA 0.645 4.983 4.340 -0.004 0.000 0.284 12 R C -0.911 175.474 176.300 0.142 0.000 1.024 12 R CA -0.799 55.361 56.100 0.100 0.000 1.025 12 R CB 1.365 31.710 30.300 0.074 0.000 1.063 12 R HN 0.209 nan 8.270 nan 0.000 0.493 13 L N 2.845 124.152 121.223 0.139 0.000 2.418 13 L HA -0.004 4.334 4.340 -0.004 0.000 0.274 13 L C 1.246 178.204 176.870 0.146 0.000 1.135 13 L CA 0.214 55.153 54.840 0.166 0.000 0.870 13 L CB 1.737 43.837 42.059 0.068 0.000 1.154 13 L HN 0.741 nan 8.230 nan 0.000 0.462 14 V N 1.097 121.126 119.914 0.192 0.000 3.506 14 V HA 0.262 4.379 4.120 -0.004 0.000 0.263 14 V C 0.653 176.817 176.094 0.117 0.000 1.203 14 V CA 0.182 62.586 62.300 0.174 0.000 1.133 14 V CB -0.922 31.067 31.823 0.277 0.000 0.802 14 V HN 0.842 nan 8.190 nan 0.000 0.459 15 R N -0.991 119.576 120.500 0.113 0.000 2.752 15 R HA 0.504 4.841 4.340 -0.004 0.000 0.271 15 R C -1.693 174.644 176.300 0.062 0.000 1.026 15 R CA -0.943 55.198 56.100 0.068 0.000 0.901 15 R CB 0.505 30.834 30.300 0.048 0.000 1.243 15 R HN 0.047 nan 8.270 nan 0.000 0.463 16 D N 2.519 122.933 120.400 0.023 0.000 2.423 16 D HA 0.145 4.783 4.640 -0.004 0.000 0.238 16 D C -1.872 174.435 176.300 0.011 0.000 1.142 16 D CA -0.696 53.299 54.000 -0.008 0.000 0.884 16 D CB 0.514 41.300 40.800 -0.024 0.000 1.199 16 D HN 0.263 nan 8.370 nan 0.000 0.438 17 P HA 0.106 nan 4.420 nan 0.000 0.271 17 P C -0.665 176.636 177.300 0.001 0.000 1.218 17 P CA -0.110 63.008 63.100 0.030 0.000 0.780 17 P CB 0.824 32.486 31.700 -0.063 0.000 0.901 18 E N 1.036 121.245 120.200 0.015 0.000 2.092 18 E HA 0.195 4.542 4.350 -0.004 0.000 0.271 18 E C -0.352 176.192 176.600 -0.094 0.000 0.919 18 E CA -0.538 55.839 56.400 -0.040 0.000 0.760 18 E CB 0.956 30.638 29.700 -0.031 0.000 1.106 18 E HN 0.382 nan 8.360 nan 0.000 0.408 19 E N 2.963 123.072 120.200 -0.152 0.000 2.331 19 E HA 0.207 4.555 4.350 -0.004 0.000 0.272 19 E C -0.631 175.764 176.600 -0.342 0.000 1.036 19 E CA -0.435 55.790 56.400 -0.291 0.000 0.864 19 E CB 0.609 30.092 29.700 -0.362 0.000 1.035 19 E HN 0.348 nan 8.360 nan 0.000 0.408 20 R N 3.794 124.030 120.500 -0.440 0.000 3.207 20 R HA 0.153 4.490 4.340 -0.004 0.000 0.238 20 R C -2.039 174.138 176.300 -0.206 0.000 1.724 20 R CA -0.326 55.627 56.100 -0.244 0.000 1.079 20 R CB -0.807 29.404 30.300 -0.148 0.000 1.503 20 R HN 0.406 nan 8.270 nan 0.000 0.471 21 Y N 2.070 122.369 120.300 -0.001 0.000 2.436 21 Y HA 0.249 4.797 4.550 -0.004 0.000 0.336 21 Y C 1.654 177.570 175.900 0.027 0.000 1.049 21 Y CA 0.501 58.609 58.100 0.014 0.000 1.294 21 Y CB 1.085 39.554 38.460 0.016 0.000 1.179 21 Y HN 0.636 nan 8.280 nan 0.000 0.520 22 T N 1.251 115.922 114.554 0.195 0.000 2.801 22 T HA 0.372 4.719 4.350 -0.004 0.000 0.324 22 T C 0.648 175.423 174.700 0.125 0.000 1.088 22 T CA -0.815 61.372 62.100 0.145 0.000 0.975 22 T CB 0.168 69.127 68.868 0.152 0.000 1.316 22 T HN 0.553 nan 8.240 nan 0.000 0.533 27 P HA 0.525 nan 4.420 nan 0.000 0.282 27 P C -1.292 176.027 177.300 0.032 0.000 1.262 27 P CA -0.081 63.162 63.100 0.239 0.000 0.773 27 P CB 0.919 32.777 31.700 0.262 0.000 0.879 28 V N 3.583 123.419 119.914 -0.130 0.000 2.531 28 V HA 0.513 4.630 4.120 -0.004 0.000 0.301 28 V C -0.057 175.872 176.094 -0.275 0.000 1.034 28 V CA -0.344 61.761 62.300 -0.324 0.000 0.865 28 V CB 2.058 33.663 31.823 -0.362 0.000 0.995 28 V HN 0.429 nan 8.190 nan 0.000 0.424 29 T N 2.960 117.371 114.554 -0.239 0.000 2.848 29 T HA 0.681 5.028 4.350 -0.004 0.000 0.285 29 T C -0.029 174.639 174.700 -0.053 0.000 0.995 29 T CA -0.539 61.498 62.100 -0.105 0.000 0.970 29 T CB 1.783 70.640 68.868 -0.018 0.000 0.976 29 T HN 0.939 nan 8.240 nan 0.000 0.441 30 T N 0.572 115.124 114.554 -0.004 0.000 2.908 30 T HA 0.904 5.252 4.350 -0.004 0.000 0.290 30 T C -0.868 173.943 174.700 0.185 0.000 1.034 30 T CA -0.899 61.185 62.100 -0.026 0.000 1.010 30 T CB 1.205 70.024 68.868 -0.081 0.000 1.068 30 T HN 0.615 nan 8.240 nan 0.000 0.481 31 F N -1.778 118.162 119.950 -0.016 0.000 2.719 31 F HA 0.716 5.241 4.527 -0.004 0.000 0.309 31 F C -0.769 175.063 175.800 0.054 0.000 1.138 31 F CA -1.024 56.984 58.000 0.013 0.000 0.943 31 F CB 1.095 40.103 39.000 0.014 0.000 1.304 31 F HN 0.836 nan 8.300 nan 0.000 0.445 32 T N 1.076 115.765 114.554 0.225 0.000 2.829 32 T HA 0.806 5.154 4.350 -0.004 0.000 0.280 32 T C -0.579 174.310 174.700 0.315 0.000 0.999 32 T CA -0.603 61.609 62.100 0.188 0.000 0.983 32 T CB 1.206 70.176 68.868 0.169 0.000 0.968 32 T HN 1.057 nan 8.240 nan 0.000 0.446 33 I N 0.747 121.499 120.570 0.303 0.000 2.648 33 I HA 0.869 5.036 4.170 -0.004 0.000 0.304 33 I C -0.113 176.136 176.117 0.220 0.000 1.009 33 I CA -1.662 59.810 61.300 0.287 0.000 1.114 33 I CB 1.755 39.907 38.000 0.254 0.000 1.293 33 I HN 0.797 nan 8.210 nan 0.000 0.449 34 A N 5.011 127.883 122.820 0.087 0.000 2.249 34 A HA 0.644 4.962 4.320 -0.004 0.000 0.314 34 A C -0.429 177.084 177.584 -0.118 0.000 1.290 34 A CA -0.491 51.402 52.037 -0.239 0.000 0.893 34 A CB 0.734 19.620 19.000 -0.191 0.000 1.165 34 A HN 0.579 nan 8.150 nan 0.000 0.530 35 V N 4.923 124.772 119.914 -0.108 0.000 2.250 35 V HA 0.189 4.306 4.120 -0.004 0.000 0.268 35 V C -0.641 175.428 176.094 -0.042 0.000 1.043 35 V CA -0.828 61.477 62.300 0.009 0.000 0.814 35 V CB 0.495 32.416 31.823 0.164 0.000 1.072 35 V HN 0.987 nan 8.190 nan 0.000 0.451 36 D N 3.619 123.977 120.400 -0.071 0.000 2.313 36 D HA 0.357 4.994 4.640 -0.004 0.000 0.247 36 D C 0.335 176.623 176.300 -0.019 0.000 1.094 36 D CA -0.561 53.400 54.000 -0.065 0.000 0.925 36 D CB 1.077 41.838 40.800 -0.064 0.000 1.188 36 D HN 0.352 nan 8.370 nan 0.000 0.430 50 T N 3.068 117.597 114.554 -0.041 0.000 2.929 50 T HA 0.594 4.941 4.350 -0.004 0.000 0.284 50 T C -1.092 173.491 174.700 -0.195 0.000 1.014 50 T CA -0.734 61.261 62.100 -0.175 0.000 1.051 50 T CB 1.022 69.664 68.868 -0.377 0.000 1.028 50 T HN 0.519 nan 8.240 nan 0.000 0.485 51 D N 1.182 121.424 120.400 -0.262 0.000 2.308 51 D HA 0.396 5.034 4.640 -0.004 0.000 0.242 51 D C -0.908 175.076 176.300 -0.527 0.000 1.059 51 D CA -0.196 53.622 54.000 -0.303 0.000 0.830 51 D CB 1.308 42.018 40.800 -0.150 0.000 1.161 51 D HN 0.307 nan 8.370 nan 0.000 0.494 52 F N 1.645 121.368 119.950 -0.380 0.000 2.421 52 F HA 0.452 4.977 4.527 -0.002 0.000 0.337 52 F C -0.022 175.463 175.800 -0.525 0.000 1.105 52 F CA -0.697 57.147 58.000 -0.260 0.000 1.049 52 F CB 1.034 39.955 39.000 -0.131 0.000 1.139 52 F HN 0.139 nan 8.300 nan 0.000 0.479 53 F N 1.690 121.724 119.950 0.140 0.000 2.507 53 F HA 0.419 4.944 4.527 -0.002 0.000 0.328 53 F C 0.119 175.923 175.800 0.008 0.000 1.136 53 F CA -1.043 56.985 58.000 0.047 0.000 0.930 53 F CB 1.680 40.677 39.000 -0.005 0.000 1.166 53 F HN 0.304 nan 8.300 nan 0.000 0.436 54 R N 4.193 124.762 120.500 0.115 0.000 2.343 54 R HA 0.314 4.651 4.340 -0.004 0.000 0.326 54 R C -0.839 175.410 176.300 -0.084 0.000 1.055 54 R CA -0.234 55.867 56.100 0.003 0.000 0.961 54 R CB 0.046 30.341 30.300 -0.009 0.000 0.978 54 R HN 0.457 nan 8.270 nan 0.000 0.443 55 I N 5.964 126.352 120.570 -0.303 0.000 2.331 55 I HA 0.209 4.376 4.170 -0.004 0.000 0.292 55 I C -0.012 175.816 176.117 -0.481 0.000 0.998 55 I CA -0.700 60.293 61.300 -0.511 0.000 1.267 55 I CB 1.342 38.678 38.000 -1.106 0.000 1.386 55 I HN 0.317 nan 8.210 nan 0.000 0.476 56 V N 5.344 125.099 119.914 -0.265 0.000 2.459 56 V HA 0.652 4.770 4.120 -0.004 0.000 0.295 56 V C 0.301 176.301 176.094 -0.156 0.000 1.029 56 V CA -0.547 61.624 62.300 -0.216 0.000 0.874 56 V CB 1.773 33.543 31.823 -0.088 0.000 0.985 56 V HN 0.923 nan 8.190 nan 0.000 0.438 57 T N 0.873 115.285 114.554 -0.238 0.000 2.907 57 T HA 0.844 5.192 4.350 -0.004 0.000 0.292 57 T C -1.063 173.415 174.700 -0.369 0.000 1.043 57 T CA -0.543 61.502 62.100 -0.091 0.000 1.003 57 T CB 1.797 70.717 68.868 0.086 0.000 1.084 57 T HN 0.212 nan 8.240 nan 0.000 0.483 58 F N 0.203 120.187 119.950 0.056 0.000 2.588 58 F HA 0.726 5.250 4.527 -0.005 0.000 0.314 58 F C 1.291 177.131 175.800 0.067 0.000 1.069 58 F CA 0.270 58.302 58.000 0.053 0.000 0.931 58 F CB 1.876 40.896 39.000 0.034 0.000 1.260 58 F HN 1.208 nan 8.300 nan 0.000 0.465 59 G N 0.815 109.768 108.800 0.255 0.000 2.566 59 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.280 59 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.280 59 G C 1.153 176.147 174.900 0.157 0.000 1.225 59 G CA 0.966 46.176 45.100 0.183 0.000 0.966 59 G HN 1.152 nan 8.290 nan 0.000 0.560 60 R N -1.261 119.321 120.500 0.136 0.000 2.127 60 R HA 0.233 4.571 4.340 -0.004 0.000 0.238 60 R C 2.837 179.245 176.300 0.180 0.000 1.134 60 R CA 2.649 58.833 56.100 0.140 0.000 0.975 60 R CB -0.854 29.507 30.300 0.101 0.000 0.865 60 R HN 1.276 nan 8.270 nan 0.000 0.447 61 L N -0.089 121.231 121.223 0.162 0.000 2.072 61 L HA 0.165 4.502 4.340 -0.004 0.000 0.205 61 L C 2.915 179.935 176.870 0.251 0.000 1.079 61 L CA 1.831 56.793 54.840 0.204 0.000 0.752 61 L CB -0.722 41.422 42.059 0.141 0.000 0.906 61 L HN 0.435 nan 8.230 nan 0.000 0.436 62 A N -0.641 122.273 122.820 0.158 0.000 1.892 62 A HA -0.278 4.040 4.320 -0.004 0.000 0.218 62 A C 2.150 179.792 177.584 0.096 0.000 1.188 62 A CA 2.101 54.188 52.037 0.084 0.000 0.631 62 A CB -0.695 18.305 19.000 0.000 0.000 0.822 62 A HN 0.595 nan 8.150 nan 0.000 0.447 63 E N -1.366 118.919 120.200 0.141 0.000 2.038 63 E HA -0.202 4.146 4.350 -0.004 0.000 0.195 63 E C 1.827 178.536 176.600 0.181 0.000 1.000 63 E CA 1.438 57.926 56.400 0.147 0.000 0.803 63 E CB -0.363 29.440 29.700 0.173 0.000 0.750 63 E HN 0.745 nan 8.360 nan 0.000 0.448 64 F N 1.726 121.755 119.950 0.132 0.000 2.126 64 F HA -0.234 4.291 4.527 -0.004 0.000 0.299 64 F C 2.147 178.057 175.800 0.183 0.000 1.096 64 F CA 1.490 59.617 58.000 0.212 0.000 1.255 64 F CB -0.283 38.763 39.000 0.076 0.000 0.997 64 F HN -0.043 nan 8.300 nan 0.000 0.479 65 A N 0.895 123.685 122.820 -0.050 0.000 1.835 65 A HA -0.224 4.094 4.320 -0.004 0.000 0.215 65 A C 2.224 179.645 177.584 -0.272 0.000 1.199 65 A CA 2.019 53.916 52.037 -0.235 0.000 0.615 65 A CB -1.031 18.007 19.000 0.063 0.000 0.838 65 A HN 0.444 nan 8.150 nan 0.000 0.444 66 R N 0.103 120.519 120.500 -0.139 0.000 2.096 66 R HA -0.137 4.201 4.340 -0.004 0.000 0.240 66 R C 2.236 178.425 176.300 -0.185 0.000 1.139 66 R CA 2.790 58.804 56.100 -0.143 0.000 0.952 66 R CB -1.271 28.964 30.300 -0.109 0.000 0.854 66 R HN 0.619 nan 8.270 nan 0.000 0.436 67 T N -2.874 111.551 114.554 -0.215 0.000 3.113 67 T HA 0.007 4.354 4.350 -0.004 0.000 0.256 67 T C 1.128 175.442 174.700 -0.644 0.000 1.131 67 T CA 0.777 62.647 62.100 -0.383 0.000 1.074 67 T CB -0.176 68.451 68.868 -0.403 0.000 0.944 67 T HN 0.339 nan 8.240 nan 0.000 0.516 68 Y N 0.176 120.313 120.300 -0.271 0.000 2.572 68 Y HA 0.503 5.050 4.550 -0.004 0.000 0.274 68 Y C 0.848 176.710 175.900 -0.063 0.000 1.135 68 Y CA -0.889 57.100 58.100 -0.185 0.000 1.230 68 Y CB 0.567 38.849 38.460 -0.297 0.000 1.293 68 Y HN 0.088 nan 8.280 nan 0.000 0.501 69 L N 2.157 123.311 121.223 -0.115 0.000 2.331 69 L HA 0.405 4.743 4.340 -0.004 0.000 0.278 69 L C 0.247 177.050 176.870 -0.113 0.000 1.106 69 L CA -0.156 54.624 54.840 -0.100 0.000 0.824 69 L CB 0.763 42.556 42.059 -0.444 0.000 1.142 69 L HN 0.153 nan 8.230 nan 0.000 0.443 70 T N -1.064 113.457 114.554 -0.054 0.000 2.883 70 T HA 0.624 4.972 4.350 -0.004 0.000 0.296 70 T C -0.137 174.542 174.700 -0.034 0.000 1.117 70 T CA -0.840 61.224 62.100 -0.059 0.000 1.006 70 T CB 1.537 70.374 68.868 -0.052 0.000 1.191 70 T HN 0.579 nan 8.240 nan 0.000 0.508 71 K N -0.271 120.118 120.400 -0.018 0.000 2.518 71 K HA 0.499 4.817 4.320 -0.004 0.000 0.276 71 K C 1.635 178.246 176.600 0.018 0.000 0.974 71 K CA 0.564 56.858 56.287 0.013 0.000 0.986 71 K CB -1.442 31.069 32.500 0.019 0.000 0.901 71 K HN 2.336 nan 8.250 nan 0.000 0.497 72 G N -0.008 108.817 108.800 0.041 0.000 2.550 72 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.233 72 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.233 72 G C 0.734 175.660 174.900 0.042 0.000 1.170 72 G CA 0.752 45.875 45.100 0.039 0.000 0.693 72 G HN 1.253 nan 8.290 nan 0.000 0.512 73 R N 0.801 121.323 120.500 0.036 0.000 2.566 73 R HA 0.357 4.695 4.340 -0.004 0.000 0.273 73 R C 0.130 176.492 176.300 0.105 0.000 0.981 73 R CA 0.052 56.187 56.100 0.059 0.000 1.091 73 R CB 0.075 30.421 30.300 0.077 0.000 0.924 73 R HN 0.664 nan 8.270 nan 0.000 0.411 74 L N 6.660 127.953 121.223 0.116 0.000 2.260 74 L HA 0.415 4.753 4.340 -0.004 0.000 0.289 74 L C -0.943 176.026 176.870 0.165 0.000 1.057 74 L CA -0.372 54.539 54.840 0.118 0.000 0.811 74 L CB 1.249 43.359 42.059 0.084 0.000 1.184 74 L HN 0.521 nan 8.230 nan 0.000 0.429 75 V N 3.283 123.284 119.914 0.145 0.000 2.864 75 V HA 0.585 4.703 4.120 -0.004 0.000 0.314 75 V C -0.534 175.616 176.094 0.092 0.000 1.073 75 V CA -1.080 61.300 62.300 0.134 0.000 0.956 75 V CB 1.733 33.633 31.823 0.129 0.000 1.023 75 V HN 0.788 nan 8.190 nan 0.000 0.435 76 L N 3.538 124.798 121.223 0.062 0.000 2.312 76 L HA 0.753 5.090 4.340 -0.004 0.000 0.281 76 L C -0.694 176.196 176.870 0.033 0.000 1.070 76 L CA -0.152 54.706 54.840 0.030 0.000 0.805 76 L CB 1.424 43.490 42.059 0.011 0.000 1.174 76 L HN 0.688 nan 8.230 nan 0.000 0.434 77 V N 5.032 124.951 119.914 0.010 0.000 2.487 77 V HA 0.416 4.533 4.120 -0.004 0.000 0.298 77 V C -0.479 175.589 176.094 -0.043 0.000 1.028 77 V CA -0.613 61.688 62.300 0.002 0.000 0.860 77 V CB 1.684 33.508 31.823 0.000 0.000 0.991 77 V HN 0.781 nan 8.190 nan 0.000 0.427 78 E N 2.782 122.961 120.200 -0.035 0.000 2.187 78 E HA 0.743 5.091 4.350 -0.004 0.000 0.268 78 E C 0.021 176.592 176.600 -0.048 0.000 0.896 78 E CA 0.004 56.376 56.400 -0.047 0.000 0.766 78 E CB 2.079 31.758 29.700 -0.034 0.000 1.142 78 E HN 0.888 nan 8.360 nan 0.000 0.408 79 G N 3.403 112.161 108.800 -0.070 0.000 2.512 79 G HA2 0.138 4.095 3.960 -0.004 0.000 0.186 79 G HA3 0.138 4.095 3.960 -0.004 0.000 0.186 79 G C -1.250 173.590 174.900 -0.100 0.000 1.189 79 G CA -0.657 44.402 45.100 -0.067 0.000 0.994 79 G HN 0.492 nan 8.290 nan 0.000 0.506 80 E N -0.406 119.743 120.200 -0.085 0.000 2.227 80 E HA 0.529 4.877 4.350 -0.004 0.000 0.268 80 E C -1.002 175.555 176.600 -0.070 0.000 0.907 80 E CA -0.951 55.388 56.400 -0.103 0.000 0.786 80 E CB 2.406 32.045 29.700 -0.101 0.000 1.191 80 E HN 0.328 nan 8.360 nan 0.000 0.411 81 M N 3.364 122.922 119.600 -0.070 0.000 2.094 81 M HA 0.192 4.670 4.480 -0.004 0.000 0.348 81 M C -1.110 175.178 176.300 -0.020 0.000 1.267 81 M CA -0.299 54.985 55.300 -0.027 0.000 1.125 81 M CB 0.089 32.682 32.600 -0.012 0.000 1.527 81 M HN 0.149 nan 8.290 nan 0.000 0.447 82 R N 5.193 125.689 120.500 -0.006 0.000 2.297 82 R HA 0.392 4.729 4.340 -0.004 0.000 0.308 82 R C -0.574 175.729 176.300 0.005 0.000 1.029 82 R CA -0.097 55.999 56.100 -0.006 0.000 0.929 82 R CB 0.684 30.984 30.300 -0.000 0.000 1.046 82 R HN 0.676 nan 8.270 nan 0.000 0.461 83 M N 3.662 123.260 119.600 -0.004 0.000 2.986 83 M HA 0.221 4.698 4.480 -0.004 0.000 0.241 83 M C 0.189 176.486 176.300 -0.005 0.000 1.191 83 M CA -0.422 54.878 55.300 0.000 0.000 1.143 83 M CB 0.041 32.640 32.600 -0.002 0.000 1.242 83 M HN 0.323 nan 8.290 nan 0.000 0.543 84 R N 1.699 122.198 120.500 -0.001 0.000 2.234 84 R HA 0.528 4.866 4.340 -0.004 0.000 0.324 84 R C -0.449 175.849 176.300 -0.003 0.000 1.054 84 R CA -0.296 55.803 56.100 -0.003 0.000 0.912 84 R CB 1.276 31.578 30.300 0.004 0.000 1.030 84 R HN 0.435 nan 8.270 nan 0.000 0.455 94 R N 2.354 122.851 120.500 -0.005 0.000 2.539 94 R HA 0.273 4.611 4.340 -0.004 0.000 0.295 94 R C -1.401 174.896 176.300 -0.005 0.000 1.138 94 R CA -0.654 55.443 56.100 -0.005 0.000 0.936 94 R CB 1.229 31.526 30.300 -0.006 0.000 1.182 94 R HN 0.334 nan 8.270 nan 0.000 0.459 95 V N 3.289 123.200 119.914 -0.005 0.000 2.452 95 V HA 0.076 4.194 4.120 -0.004 0.000 0.286 95 V C 0.355 176.447 176.094 -0.003 0.000 0.995 95 V CA 0.550 62.848 62.300 -0.004 0.000 1.116 95 V CB 0.609 32.430 31.823 -0.002 0.000 0.954 95 V HN 0.714 nan 8.190 nan 0.000 0.473 96 S N 7.836 123.535 115.700 -0.001 0.000 2.474 96 S HA 0.576 5.043 4.470 -0.004 0.000 0.321 96 S C -2.621 171.983 174.600 0.006 0.000 1.080 96 S CA -1.613 56.586 58.200 -0.001 0.000 1.106 96 S CB 1.534 64.734 63.200 -0.001 0.000 0.984 96 S HN 0.571 nan 8.310 nan 0.000 0.464 97 P HA 0.427 nan 4.420 nan 0.000 0.291 97 P C -1.141 176.183 177.300 0.041 0.000 1.340 97 P CA -0.286 62.832 63.100 0.029 0.000 0.799 97 P CB 0.601 32.321 31.700 0.033 0.000 0.917 98 E N 1.172 121.395 120.200 0.038 0.000 2.288 98 E HA 0.452 4.799 4.350 -0.004 0.000 0.268 98 E C -0.833 175.785 176.600 0.030 0.000 0.885 98 E CA -1.242 55.178 56.400 0.033 0.000 0.767 98 E CB 2.037 31.748 29.700 0.018 0.000 1.220 98 E HN 0.031 nan 8.360 nan 0.000 0.427 99 V N 2.518 122.438 119.914 0.009 0.000 2.348 99 V HA 0.121 4.239 4.120 -0.004 0.000 0.270 99 V C -0.216 175.863 176.094 -0.026 0.000 1.037 99 V CA -0.720 61.565 62.300 -0.025 0.000 0.872 99 V CB 1.021 32.803 31.823 -0.069 0.000 1.002 99 V HN 0.453 nan 8.190 nan 0.000 0.464 100 V N 5.540 125.461 119.914 0.011 0.000 2.387 100 V HA 0.406 4.523 4.120 -0.004 0.000 0.260 100 V C 0.892 177.006 176.094 0.033 0.000 1.054 100 V CA -0.209 62.134 62.300 0.071 0.000 0.967 100 V CB 0.789 32.666 31.823 0.090 0.000 1.036 100 V HN 0.947 nan 8.190 nan 0.000 0.481 101 A N 4.974 127.815 122.820 0.034 0.000 2.363 101 A HA 0.369 4.687 4.320 -0.004 0.000 0.270 101 A C 1.180 178.793 177.584 0.047 0.000 1.121 101 A CA -0.430 51.618 52.037 0.018 0.000 0.800 101 A CB 0.169 19.179 19.000 0.017 0.000 1.052 101 A HN 0.885 nan 8.150 nan 0.000 0.493 102 N N 1.240 119.949 118.700 0.014 0.000 2.322 102 N HA 0.055 4.792 4.740 -0.004 0.000 0.181 102 N C -0.457 175.050 175.510 -0.005 0.000 1.088 102 N CA 0.390 53.447 53.050 0.012 0.000 0.885 102 N CB 0.505 38.988 38.487 -0.006 0.000 1.013 102 N HN 0.292 nan 8.380 nan 0.000 0.472 103 V N 1.297 121.203 119.914 -0.013 0.000 2.808 103 V HA 0.405 4.522 4.120 -0.004 0.000 0.308 103 V C -1.067 175.014 176.094 -0.021 0.000 1.099 103 V CA -0.802 61.471 62.300 -0.045 0.000 0.920 103 V CB 2.564 34.356 31.823 -0.053 0.000 1.014 103 V HN -0.096 nan 8.190 nan 0.000 0.425 104 V N 5.360 125.240 119.914 -0.056 0.000 2.488 104 V HA 0.559 4.677 4.120 -0.004 0.000 0.293 104 V C -0.318 175.689 176.094 -0.146 0.000 1.027 104 V CA -0.739 61.563 62.300 0.002 0.000 0.862 104 V CB 1.856 33.799 31.823 0.202 0.000 1.008 104 V HN 0.830 nan 8.190 nan 0.000 0.428 105 R N 3.440 123.874 120.500 -0.110 0.000 2.514 105 R HA 0.606 4.944 4.340 -0.004 0.000 0.301 105 R C -1.003 175.262 176.300 -0.058 0.000 0.962 105 R CA -0.721 55.298 56.100 -0.136 0.000 0.882 105 R CB 1.887 32.148 30.300 -0.065 0.000 1.143 105 R HN 0.469 nan 8.270 nan 0.000 0.452 106 F N 2.167 122.186 119.950 0.115 0.000 2.563 106 F HA -0.024 4.501 4.527 -0.004 0.000 0.363 106 F C 1.706 177.531 175.800 0.042 0.000 1.123 106 F CA 0.209 58.256 58.000 0.077 0.000 1.307 106 F CB 0.312 39.356 39.000 0.072 0.000 1.115 106 F HN 0.388 nan 8.300 nan 0.000 0.592 107 M N 0.493 120.237 119.600 0.240 0.000 2.691 107 M HA 0.038 4.516 4.480 -0.004 0.000 0.261 107 M C 0.363 176.725 176.300 0.103 0.000 1.227 107 M CA 0.501 55.881 55.300 0.132 0.000 1.197 107 M CB -0.816 31.839 32.600 0.092 0.000 1.294 107 M HN 0.541 nan 8.290 nan 0.000 0.508 108 D N 0.000 120.457 120.400 0.095 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 108 D CA 0.000 54.021 54.000 0.035 0.000 0.868 108 D CB 0.000 40.808 40.800 0.013 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683