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 2q30_1_B DATA FIRST_RESID 6 DATA SEQUENCE KSHNLLEAVR FDDQRFVXEL VHESENFKIV SFTFKAGQEL PVHSHNIEGE DATA SEQUENCE LNIVVLEGEG EFVGDGDAVI PAPRGAVLVA PISTPHGVRA VTDXKVLVTI DATA SEQUENCE APPI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.506 176.600 -0.156 0.000 0.988 6 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 6 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 7 S N 3.027 118.567 115.700 -0.267 0.000 2.600 7 S HA 0.716 5.188 4.470 0.003 0.000 0.300 7 S C -1.041 173.274 174.600 -0.475 0.000 1.087 7 S CA -0.730 57.338 58.200 -0.220 0.000 0.965 7 S CB 1.244 64.390 63.200 -0.090 0.000 1.089 7 S HN 0.576 nan 8.310 nan 0.000 0.496 8 H N 1.518 120.576 119.070 -0.021 0.000 2.840 8 H HA 0.367 4.925 4.556 0.003 0.000 0.340 8 H C -1.122 174.194 175.328 -0.022 0.000 1.004 8 H CA -0.795 55.240 56.048 -0.022 0.000 1.288 8 H CB 1.382 31.127 29.762 -0.028 0.000 1.607 8 H HN 0.584 nan 8.280 nan 0.000 0.522 9 N N 3.846 122.586 118.700 0.065 0.000 2.663 9 N HA 0.094 4.836 4.740 0.003 0.000 0.250 9 N C 1.329 176.861 175.510 0.036 0.000 1.129 9 N CA -0.152 52.920 53.050 0.038 0.000 0.995 9 N CB 0.751 39.248 38.487 0.017 0.000 1.324 9 N HN 0.545 nan 8.380 nan 0.000 0.512 10 L N 0.549 121.793 121.223 0.034 0.000 2.362 10 L HA -0.000 4.342 4.340 0.003 0.000 0.219 10 L C 1.310 178.176 176.870 -0.008 0.000 1.134 10 L CA 0.837 55.679 54.840 0.005 0.000 0.807 10 L CB -0.016 42.039 42.059 -0.008 0.000 0.927 10 L HN 0.401 nan 8.230 nan 0.000 0.447 11 L N -0.585 120.643 121.223 0.009 0.000 2.700 11 L HA 0.180 4.522 4.340 0.003 0.000 0.234 11 L C 0.661 177.543 176.870 0.019 0.000 1.156 11 L CA -0.012 54.837 54.840 0.016 0.000 0.946 11 L CB 0.090 42.167 42.059 0.029 0.000 1.216 11 L HN 0.191 nan 8.230 nan 0.000 0.493 12 E N 0.765 120.972 120.200 0.012 0.000 2.179 12 E HA 0.439 4.791 4.350 0.003 0.000 0.275 12 E C 0.454 177.057 176.600 0.005 0.000 0.945 12 E CA -0.025 56.383 56.400 0.014 0.000 0.792 12 E CB 1.473 31.180 29.700 0.012 0.000 1.125 12 E HN 0.154 nan 8.360 nan 0.000 0.397 13 A N 2.695 125.522 122.820 0.013 0.000 2.640 13 A HA -0.165 4.157 4.320 0.003 0.000 0.300 13 A C 0.090 177.662 177.584 -0.019 0.000 1.499 13 A CA 0.633 52.675 52.037 0.007 0.000 0.759 13 A CB -2.254 16.746 19.000 0.001 0.000 1.048 13 A HN 0.331 nan 8.150 nan 0.000 0.450 14 V N 0.542 120.442 119.914 -0.022 0.000 2.673 14 V HA 0.190 4.312 4.120 0.003 0.000 0.303 14 V C 1.179 177.177 176.094 -0.160 0.000 1.046 14 V CA 0.667 62.890 62.300 -0.128 0.000 1.126 14 V CB 0.689 32.438 31.823 -0.122 0.000 0.934 14 V HN 0.619 nan 8.190 nan 0.000 0.487 15 R N 4.065 124.391 120.500 -0.290 0.000 2.343 15 R HA 0.595 4.937 4.340 0.003 0.000 0.320 15 R C -1.279 174.802 176.300 -0.366 0.000 0.956 15 R CA -0.277 55.705 56.100 -0.196 0.000 0.836 15 R CB 1.411 31.636 30.300 -0.124 0.000 1.151 15 R HN 0.534 nan 8.270 nan 0.000 0.450 16 F N 0.420 120.370 119.950 -0.000 0.000 2.541 16 F HA 0.369 4.898 4.527 0.003 0.000 0.331 16 F C 0.316 176.118 175.800 0.003 0.000 1.057 16 F CA -0.664 57.342 58.000 0.010 0.000 0.975 16 F CB 1.615 40.632 39.000 0.029 0.000 1.246 16 F HN 0.303 nan 8.300 nan 0.000 0.484 17 D N 0.508 121.038 120.400 0.216 0.000 2.863 17 D HA 0.173 4.815 4.640 0.003 0.000 0.245 17 D C -0.120 176.251 176.300 0.119 0.000 1.211 17 D CA -0.348 53.718 54.000 0.110 0.000 0.888 17 D CB 1.776 42.595 40.800 0.031 0.000 1.483 17 D HN 0.451 nan 8.370 nan 0.000 0.533 18 D N 1.495 121.944 120.400 0.081 0.000 2.218 18 D HA -0.117 4.525 4.640 0.003 0.000 0.204 18 D C 1.365 177.700 176.300 0.057 0.000 0.976 18 D CA 1.048 55.086 54.000 0.064 0.000 0.853 18 D CB 0.522 41.344 40.800 0.037 0.000 0.939 18 D HN 0.478 nan 8.370 nan 0.000 0.481 19 Q N -0.305 119.519 119.800 0.039 0.000 2.339 19 Q HA 0.036 4.378 4.340 0.003 0.000 0.205 19 Q C 0.701 176.713 176.000 0.020 0.000 0.925 19 Q CA 0.351 56.169 55.803 0.024 0.000 0.898 19 Q CB 0.893 29.632 28.738 0.001 0.000 1.013 19 Q HN 0.244 nan 8.270 nan 0.000 0.504 20 R N -0.925 119.581 120.500 0.010 0.000 2.712 20 R HA 0.437 4.779 4.340 0.003 0.000 0.272 20 R C -0.636 175.658 176.300 -0.009 0.000 1.032 20 R CA -0.929 55.148 56.100 -0.038 0.000 0.874 20 R CB -0.963 29.209 30.300 -0.213 0.000 1.256 20 R HN 0.132 nan 8.270 nan 0.000 0.468 21 F N 0.195 120.212 119.950 0.113 0.000 2.545 21 F HA 0.696 5.225 4.527 0.003 0.000 0.348 21 F C 0.263 176.035 175.800 -0.047 0.000 1.163 21 F CA -0.834 57.181 58.000 0.024 0.000 1.331 21 F CB 0.207 39.209 39.000 0.004 0.000 1.138 21 F HN 0.422 nan 8.300 nan 0.000 0.602 25 L N 3.771 124.879 121.223 -0.192 0.000 2.410 25 L HA 0.177 4.519 4.340 0.003 0.000 0.273 25 L C 0.154 176.917 176.870 -0.178 0.000 1.144 25 L CA 0.570 55.308 54.840 -0.170 0.000 0.863 25 L CB 1.086 43.074 42.059 -0.118 0.000 1.140 25 L HN 0.640 nan 8.230 nan 0.000 0.463 26 V N 3.777 123.562 119.914 -0.214 0.000 2.581 26 V HA 0.151 4.273 4.120 0.003 0.000 0.240 26 V C -0.004 175.959 176.094 -0.219 0.000 1.054 26 V CA 0.644 62.736 62.300 -0.347 0.000 1.076 26 V CB -0.403 31.177 31.823 -0.405 0.000 0.748 26 V HN 0.943 nan 8.190 nan 0.000 0.474 27 H N -0.689 118.253 119.070 -0.212 0.000 3.085 27 H HA 0.575 5.134 4.556 0.005 0.000 0.356 27 H C -1.185 174.121 175.328 -0.035 0.000 1.178 27 H CA -0.588 55.405 56.048 -0.091 0.000 1.214 27 H CB 1.750 31.466 29.762 -0.076 0.000 1.881 27 H HN 0.213 nan 8.280 nan 0.000 0.538 28 E N 3.157 123.047 120.200 -0.516 0.000 2.290 28 E HA 0.574 4.926 4.350 0.003 0.000 0.274 28 E C -1.453 174.923 176.600 -0.374 0.000 0.889 28 E CA -0.500 55.729 56.400 -0.286 0.000 0.760 28 E CB 1.458 31.069 29.700 -0.150 0.000 1.206 28 E HN 0.718 nan 8.360 nan 0.000 0.419 29 S N 1.905 117.538 115.700 -0.112 0.000 2.752 29 S HA 0.191 4.663 4.470 0.003 0.000 0.284 29 S C 0.870 175.484 174.600 0.023 0.000 1.189 29 S CA -0.371 57.810 58.200 -0.033 0.000 0.835 29 S CB 0.932 64.181 63.200 0.082 0.000 1.192 29 S HN 0.664 nan 8.310 nan 0.000 0.506 30 E N 0.934 121.138 120.200 0.007 0.000 2.204 30 E HA -0.181 4.170 4.350 0.003 0.000 0.195 30 E C 0.834 177.427 176.600 -0.012 0.000 0.990 30 E CA 1.216 57.615 56.400 -0.003 0.000 0.821 30 E CB -0.507 29.184 29.700 -0.015 0.000 0.750 30 E HN 0.515 nan 8.360 nan 0.000 0.477 31 N N 0.357 119.030 118.700 -0.045 0.000 2.251 31 N HA 0.064 4.806 4.740 0.003 0.000 0.181 31 N C 0.235 175.703 175.510 -0.070 0.000 1.019 31 N CA 0.941 53.887 53.050 -0.173 0.000 0.862 31 N CB 0.135 38.358 38.487 -0.441 0.000 0.992 31 N HN 0.243 nan 8.380 nan 0.000 0.429 32 F N -1.046 118.939 119.950 0.058 0.000 2.741 32 F HA 0.514 5.043 4.527 0.002 0.000 0.311 32 F C -0.841 174.996 175.800 0.061 0.000 1.149 32 F CA -2.119 55.914 58.000 0.054 0.000 0.930 32 F CB 0.823 39.857 39.000 0.057 0.000 1.312 32 F HN -0.367 nan 8.300 nan 0.000 0.450 33 K N 1.885 122.425 120.400 0.233 0.000 2.244 33 K HA 0.817 5.139 4.320 0.003 0.000 0.260 33 K C -1.752 174.829 176.600 -0.032 0.000 0.951 33 K CA -0.570 55.763 56.287 0.077 0.000 0.826 33 K CB 1.529 34.056 32.500 0.044 0.000 1.108 33 K HN 0.764 nan 8.250 nan 0.000 0.433 34 I N 5.224 125.740 120.570 -0.089 0.000 2.447 34 I HA 0.311 4.483 4.170 0.003 0.000 0.287 34 I C -0.781 175.255 176.117 -0.136 0.000 1.023 34 I CA -1.157 60.044 61.300 -0.164 0.000 1.083 34 I CB 1.852 39.687 38.000 -0.275 0.000 1.245 34 I HN 0.355 nan 8.210 nan 0.000 0.434 35 V N 2.280 122.121 119.914 -0.122 0.000 2.841 35 V HA 0.784 4.906 4.120 0.003 0.000 0.310 35 V C -0.149 175.812 176.094 -0.221 0.000 1.090 35 V CA -0.562 61.613 62.300 -0.209 0.000 0.930 35 V CB 1.668 33.347 31.823 -0.240 0.000 1.014 35 V HN 0.766 nan 8.190 nan 0.000 0.425 36 S N 3.079 118.585 115.700 -0.324 0.000 2.565 36 S HA 0.881 5.353 4.470 0.003 0.000 0.290 36 S C -1.067 173.248 174.600 -0.474 0.000 1.150 36 S CA -0.515 57.543 58.200 -0.237 0.000 1.058 36 S CB 1.303 64.396 63.200 -0.178 0.000 1.032 36 S HN 0.697 nan 8.310 nan 0.000 0.510 37 F N 0.393 120.250 119.950 -0.155 0.000 2.529 37 F HA 0.507 5.036 4.527 0.003 0.000 0.320 37 F C 0.222 175.683 175.800 -0.564 0.000 1.118 37 F CA -0.491 57.284 58.000 -0.375 0.000 0.915 37 F CB 2.700 41.424 39.000 -0.460 0.000 1.161 37 F HN 0.559 nan 8.300 nan 0.000 0.445 38 T N 4.020 118.284 114.554 -0.483 0.000 2.809 38 T HA 0.607 4.959 4.350 0.003 0.000 0.284 38 T C -1.083 173.401 174.700 -0.361 0.000 0.992 38 T CA -0.515 61.336 62.100 -0.415 0.000 0.957 38 T CB 0.445 69.011 68.868 -0.504 0.000 0.942 38 T HN 0.179 nan 8.240 nan 0.000 0.439 39 F N 2.200 122.287 119.950 0.229 0.000 2.520 39 F HA 0.521 5.050 4.527 0.002 0.000 0.322 39 F C 0.629 176.689 175.800 0.433 0.000 1.103 39 F CA -1.403 56.782 58.000 0.310 0.000 0.926 39 F CB 1.332 40.448 39.000 0.194 0.000 1.154 39 F HN 0.069 nan 8.300 nan 0.000 0.453 40 K N 1.482 122.205 120.400 0.538 0.000 2.202 40 K HA 0.486 4.808 4.320 0.003 0.000 0.264 40 K C -0.041 176.690 176.600 0.219 0.000 1.010 40 K CA -0.455 55.998 56.287 0.276 0.000 0.940 40 K CB 1.059 33.645 32.500 0.143 0.000 0.983 40 K HN 0.781 nan 8.250 nan 0.000 0.475 41 A N 0.851 123.733 122.820 0.103 0.000 2.580 41 A HA 0.294 4.616 4.320 0.003 0.000 0.244 41 A C 1.320 178.936 177.584 0.054 0.000 1.045 41 A CA 1.312 53.384 52.037 0.058 0.000 0.761 41 A CB -0.940 18.067 19.000 0.013 0.000 0.962 41 A HN 0.913 nan 8.150 nan 0.000 0.512 42 G N 1.516 110.335 108.800 0.031 0.000 2.258 42 G HA2 -0.228 3.734 3.960 0.003 0.000 0.233 42 G HA3 -0.228 3.734 3.960 0.003 0.000 0.233 42 G C 0.360 175.291 174.900 0.051 0.000 1.006 42 G CA 0.457 45.571 45.100 0.024 0.000 0.620 42 G HN 0.950 nan 8.290 nan 0.000 0.511 43 Q N 0.513 120.390 119.800 0.129 0.000 2.443 43 Q HA 0.584 4.925 4.340 0.003 0.000 0.232 43 Q C 0.027 176.087 176.000 0.099 0.000 1.026 43 Q CA 0.431 56.372 55.803 0.230 0.000 0.924 43 Q CB 0.931 29.944 28.738 0.459 0.000 1.256 43 Q HN 0.530 nan 8.270 nan 0.000 0.519 44 E N 0.780 121.091 120.200 0.184 0.000 2.366 44 E HA 0.316 4.668 4.350 0.003 0.000 0.278 44 E C -1.974 174.672 176.600 0.078 0.000 0.923 44 E CA -0.801 55.574 56.400 -0.042 0.000 0.761 44 E CB 1.301 30.989 29.700 -0.019 0.000 1.231 44 E HN 0.329 nan 8.360 nan 0.000 0.443 45 L N 5.129 126.245 121.223 -0.177 0.000 2.255 45 L HA 0.514 4.856 4.340 0.003 0.000 0.289 45 L C -2.605 174.195 176.870 -0.116 0.000 1.046 45 L CA -1.979 52.658 54.840 -0.338 0.000 0.816 45 L CB 0.737 42.477 42.059 -0.531 0.000 1.197 45 L HN 0.386 nan 8.230 nan 0.000 0.427 46 P HA 0.020 nan 4.420 nan 0.000 0.267 46 P C -0.566 176.782 177.300 0.080 0.000 1.200 46 P CA -0.220 62.904 63.100 0.039 0.000 0.772 46 P CB 0.437 32.178 31.700 0.068 0.000 0.855 47 V N 5.086 125.004 119.914 0.006 0.000 2.617 47 V HA 0.064 4.186 4.120 0.003 0.000 0.304 47 V C 0.795 176.859 176.094 -0.050 0.000 1.040 47 V CA 0.969 63.224 62.300 -0.074 0.000 1.149 47 V CB -0.938 30.837 31.823 -0.080 0.000 0.914 47 V HN 0.781 nan 8.190 nan 0.000 0.487 48 H N 2.247 121.117 119.070 -0.333 0.000 2.990 48 H HA 0.812 5.370 4.556 0.003 0.000 0.336 48 H C -0.901 174.136 175.328 -0.484 0.000 1.306 48 H CA -0.489 55.354 56.048 -0.342 0.000 1.118 48 H CB 2.004 31.607 29.762 -0.265 0.000 1.856 48 H HN 0.635 nan 8.280 nan 0.000 0.538 49 S N 0.194 115.735 115.700 -0.265 0.000 2.567 49 S HA 0.460 4.932 4.470 0.003 0.000 0.270 49 S C -1.861 172.607 174.600 -0.221 0.000 1.152 49 S CA -0.939 57.172 58.200 -0.149 0.000 0.835 49 S CB 2.135 65.291 63.200 -0.073 0.000 1.115 49 S HN 0.857 nan 8.310 nan 0.000 0.459 50 H N 0.512 119.644 119.070 0.104 0.000 2.589 50 H HA 0.538 5.096 4.556 0.003 0.000 0.351 50 H C -0.874 174.494 175.328 0.065 0.000 1.074 50 H CA -0.727 55.373 56.048 0.088 0.000 1.203 50 H CB 1.068 30.895 29.762 0.109 0.000 1.558 50 H HN 0.546 nan 8.280 nan 0.000 0.522 51 N N 2.578 121.359 118.700 0.136 0.000 3.050 51 N HA 0.197 4.939 4.740 0.003 0.000 0.289 51 N C -0.997 174.566 175.510 0.088 0.000 1.209 51 N CA 0.011 53.113 53.050 0.087 0.000 1.154 51 N CB -0.309 38.209 38.487 0.052 0.000 1.444 51 N HN 0.428 nan 8.380 nan 0.000 0.529 52 I N -0.552 120.076 120.570 0.097 0.000 2.913 52 I HA 0.240 4.412 4.170 0.003 0.000 0.302 52 I C -0.688 175.463 176.117 0.057 0.000 1.246 52 I CA -0.776 60.567 61.300 0.071 0.000 1.010 52 I CB 1.654 39.699 38.000 0.075 0.000 1.259 52 I HN -0.006 nan 8.210 nan 0.000 0.434 53 E N 3.232 123.455 120.200 0.038 0.000 2.404 53 E HA 0.613 4.965 4.350 0.003 0.000 0.261 53 E C 0.117 176.733 176.600 0.026 0.000 1.074 53 E CA 0.661 57.078 56.400 0.027 0.000 0.917 53 E CB 0.647 30.358 29.700 0.018 0.000 0.965 53 E HN 0.965 nan 8.360 nan 0.000 0.433 54 G N 1.328 110.139 108.800 0.018 0.000 2.347 54 G HA2 0.053 4.015 3.960 0.003 0.000 0.477 54 G HA3 0.053 4.015 3.960 0.003 0.000 0.477 54 G C -1.178 173.723 174.900 0.002 0.000 1.349 54 G CA -0.863 44.245 45.100 0.014 0.000 1.000 54 G HN 0.383 nan 8.290 nan 0.000 0.605 55 E N -1.404 118.792 120.200 -0.007 0.000 2.416 55 E HA 0.743 5.095 4.350 0.003 0.000 0.273 55 E C -0.306 176.265 176.600 -0.048 0.000 0.935 55 E CA -0.933 55.443 56.400 -0.039 0.000 0.784 55 E CB 2.598 32.275 29.700 -0.038 0.000 1.301 55 E HN 0.904 nan 8.360 nan 0.000 0.454 56 L N -0.529 120.626 121.223 -0.112 0.000 2.350 56 L HA 0.735 5.077 4.340 0.003 0.000 0.260 56 L C -1.126 175.668 176.870 -0.128 0.000 1.015 56 L CA -1.067 53.707 54.840 -0.111 0.000 0.821 56 L CB 1.820 43.775 42.059 -0.173 0.000 1.370 56 L HN 0.541 nan 8.230 nan 0.000 0.416 57 N N 0.811 119.460 118.700 -0.085 0.000 2.240 57 N HA 0.733 5.475 4.740 0.003 0.000 0.302 57 N C -1.496 173.977 175.510 -0.061 0.000 1.106 57 N CA -0.712 52.279 53.050 -0.098 0.000 0.778 57 N CB 2.224 40.672 38.487 -0.066 0.000 1.431 57 N HN 0.773 nan 8.380 nan 0.000 0.479 58 I N 1.344 121.869 120.570 -0.075 0.000 2.418 58 I HA 0.393 4.565 4.170 0.003 0.000 0.287 58 I C -0.928 175.264 176.117 0.124 0.000 1.008 58 I CA -1.243 60.092 61.300 0.057 0.000 1.104 58 I CB 1.907 39.980 38.000 0.122 0.000 1.264 58 I HN 0.287 nan 8.210 nan 0.000 0.438 59 V N 6.840 126.840 119.914 0.143 0.000 2.417 59 V HA 0.314 4.436 4.120 0.003 0.000 0.291 59 V C 0.097 176.291 176.094 0.166 0.000 1.024 59 V CA -0.787 61.597 62.300 0.141 0.000 0.861 59 V CB 2.070 33.938 31.823 0.074 0.000 0.985 59 V HN 0.396 nan 8.190 nan 0.000 0.436 60 V N 6.782 126.798 119.914 0.171 0.000 2.389 60 V HA 0.206 4.328 4.120 0.003 0.000 0.264 60 V C 1.025 177.172 176.094 0.089 0.000 1.049 60 V CA 0.031 62.403 62.300 0.120 0.000 0.932 60 V CB 0.807 32.667 31.823 0.061 0.000 1.011 60 V HN 0.757 nan 8.190 nan 0.000 0.475 61 L N 2.605 123.880 121.223 0.087 0.000 2.162 61 L HA 0.267 4.609 4.340 0.003 0.000 0.205 61 L C 0.872 177.780 176.870 0.063 0.000 1.086 61 L CA 0.791 55.670 54.840 0.066 0.000 0.778 61 L CB 0.155 42.247 42.059 0.056 0.000 0.928 61 L HN 0.673 nan 8.230 nan 0.000 0.446 62 E N -0.999 119.248 120.200 0.077 0.000 2.352 62 E HA 0.511 4.863 4.350 0.003 0.000 0.280 62 E C -0.303 176.352 176.600 0.093 0.000 0.930 62 E CA 0.222 56.671 56.400 0.082 0.000 0.765 62 E CB 1.630 31.388 29.700 0.097 0.000 1.219 62 E HN 0.180 nan 8.360 nan 0.000 0.434 63 G N 2.575 111.419 108.800 0.073 0.000 2.681 63 G HA2 -0.130 3.831 3.960 0.003 0.000 0.220 63 G HA3 -0.130 3.831 3.960 0.003 0.000 0.220 63 G C -0.909 174.003 174.900 0.020 0.000 1.353 63 G CA -0.072 45.065 45.100 0.061 0.000 0.872 63 G HN 0.605 nan 8.290 nan 0.000 0.557 64 E N -0.699 119.498 120.200 -0.005 0.000 2.314 64 E HA 0.621 4.973 4.350 0.003 0.000 0.272 64 E C 0.372 176.909 176.600 -0.104 0.000 0.884 64 E CA -0.299 56.066 56.400 -0.059 0.000 0.753 64 E CB 1.950 31.620 29.700 -0.051 0.000 1.213 64 E HN 1.170 nan 8.360 nan 0.000 0.432 65 G N 1.404 110.089 108.800 -0.191 0.000 2.871 65 G HA2 0.489 4.451 3.960 0.003 0.000 0.282 65 G HA3 0.489 4.451 3.960 0.003 0.000 0.282 65 G C -1.280 173.423 174.900 -0.329 0.000 1.212 65 G CA -0.529 44.415 45.100 -0.260 0.000 0.812 65 G HN 0.387 nan 8.290 nan 0.000 0.547 66 E N -0.568 119.404 120.200 -0.381 0.000 2.292 66 E HA 0.441 4.793 4.350 0.003 0.000 0.272 66 E C -1.555 174.812 176.600 -0.389 0.000 0.881 66 E CA -0.562 55.633 56.400 -0.343 0.000 0.754 66 E CB 2.515 32.107 29.700 -0.181 0.000 1.201 66 E HN 0.203 nan 8.360 nan 0.000 0.425 67 F N 1.397 121.300 119.950 -0.077 0.000 2.427 67 F HA 0.260 4.788 4.527 0.002 0.000 0.352 67 F C 0.280 176.038 175.800 -0.069 0.000 1.100 67 F CA -0.591 57.365 58.000 -0.074 0.000 1.191 67 F CB 0.743 39.713 39.000 -0.050 0.000 1.128 67 F HN 0.081 nan 8.300 nan 0.000 0.533 68 V N 2.517 122.498 119.914 0.112 0.000 2.555 68 V HA 0.872 4.993 4.120 0.003 0.000 0.302 68 V C 0.296 176.406 176.094 0.025 0.000 1.038 68 V CA -0.592 61.725 62.300 0.029 0.000 0.887 68 V CB 1.247 33.053 31.823 -0.028 0.000 0.991 68 V HN 0.946 nan 8.190 nan 0.000 0.434 69 G N 1.614 110.420 108.800 0.010 0.000 3.262 69 G HA2 0.470 4.432 3.960 0.003 0.000 0.229 69 G HA3 0.470 4.432 3.960 0.003 0.000 0.229 69 G C -1.131 173.757 174.900 -0.019 0.000 1.280 69 G CA -0.547 44.551 45.100 -0.004 0.000 0.951 69 G HN 0.598 nan 8.290 nan 0.000 0.589 70 D N -0.722 119.667 120.400 -0.019 0.000 2.455 70 D HA 0.392 5.034 4.640 0.003 0.000 0.241 70 D C 1.421 177.712 176.300 -0.015 0.000 1.138 70 D CA 1.749 55.736 54.000 -0.021 0.000 0.877 70 D CB 0.504 41.294 40.800 -0.017 0.000 1.187 70 D HN 1.273 nan 8.370 nan 0.000 0.451 71 G N 3.425 112.216 108.800 -0.016 0.000 2.168 71 G HA2 -0.366 3.596 3.960 0.003 0.000 0.257 71 G HA3 -0.366 3.596 3.960 0.003 0.000 0.257 71 G C 0.670 175.562 174.900 -0.012 0.000 0.997 71 G CA 0.677 45.769 45.100 -0.012 0.000 0.708 71 G HN 0.931 nan 8.290 nan 0.000 0.520 72 D N -2.396 117.994 120.400 -0.015 0.000 3.041 72 D HA -0.072 4.570 4.640 0.003 0.000 0.220 72 D C 1.003 177.295 176.300 -0.013 0.000 1.157 72 D CA 1.825 55.815 54.000 -0.016 0.000 0.876 72 D CB -1.223 39.568 40.800 -0.016 0.000 1.107 72 D HN 1.825 nan 8.370 nan 0.000 0.422 73 A N -0.174 122.641 122.820 -0.008 0.000 2.462 73 A HA 0.505 4.827 4.320 0.003 0.000 0.243 73 A C 0.572 178.159 177.584 0.006 0.000 1.076 73 A CA 0.297 52.333 52.037 -0.002 0.000 0.773 73 A CB 0.668 19.669 19.000 0.001 0.000 1.010 73 A HN 0.815 nan 8.150 nan 0.000 0.493 74 V N 0.491 120.409 119.914 0.007 0.000 2.769 74 V HA 0.823 4.945 4.120 0.003 0.000 0.312 74 V C -0.492 175.623 176.094 0.035 0.000 1.061 74 V CA -0.834 61.474 62.300 0.013 0.000 0.931 74 V CB 1.561 33.373 31.823 -0.017 0.000 1.010 74 V HN 0.661 nan 8.190 nan 0.000 0.433 75 I N 3.401 124.016 120.570 0.075 0.000 2.447 75 I HA 0.482 4.654 4.170 0.003 0.000 0.287 75 I C -2.580 173.573 176.117 0.060 0.000 1.023 75 I CA -2.183 59.185 61.300 0.114 0.000 1.083 75 I CB 2.496 40.634 38.000 0.230 0.000 1.245 75 I HN 0.451 nan 8.210 nan 0.000 0.434 76 P HA 0.018 nan 4.420 nan 0.000 0.264 76 P C -0.666 176.561 177.300 -0.121 0.000 1.183 76 P CA -0.033 63.026 63.100 -0.068 0.000 0.763 76 P CB 0.623 32.305 31.700 -0.031 0.000 0.807 77 A N 4.960 127.594 122.820 -0.310 0.000 2.978 77 A HA 0.457 4.779 4.320 0.003 0.000 0.341 77 A C -2.382 175.051 177.584 -0.251 0.000 1.105 77 A CA -1.423 50.310 52.037 -0.505 0.000 0.819 77 A CB 0.283 18.460 19.000 -1.372 0.000 1.080 77 A HN 0.318 nan 8.150 nan 0.000 0.476 78 P HA 0.134 nan 4.420 nan 0.000 0.274 78 P C -0.086 177.202 177.300 -0.020 0.000 1.256 78 P CA -0.566 62.504 63.100 -0.050 0.000 0.795 78 P CB 0.642 32.332 31.700 -0.017 0.000 1.038 79 R N 0.087 120.586 120.500 -0.002 0.000 2.537 79 R HA 0.190 4.532 4.340 0.003 0.000 0.281 79 R C 1.194 177.516 176.300 0.036 0.000 0.988 79 R CA 1.504 57.618 56.100 0.023 0.000 1.077 79 R CB -1.018 29.298 30.300 0.027 0.000 0.932 79 R HN 0.867 nan 8.270 nan 0.000 0.409 80 G N 1.885 110.717 108.800 0.054 0.000 2.176 80 G HA2 -0.304 3.658 3.960 0.003 0.000 0.253 80 G HA3 -0.304 3.658 3.960 0.003 0.000 0.253 80 G C 0.071 175.020 174.900 0.083 0.000 0.979 80 G CA 0.051 45.187 45.100 0.060 0.000 0.641 80 G HN 0.934 nan 8.290 nan 0.000 0.530 81 A N -0.514 122.375 122.820 0.115 0.000 2.407 81 A HA 0.715 5.037 4.320 0.003 0.000 0.248 81 A C 0.312 178.047 177.584 0.250 0.000 1.082 81 A CA 0.519 52.671 52.037 0.191 0.000 0.785 81 A CB 1.499 20.650 19.000 0.251 0.000 1.020 81 A HN 1.631 nan 8.150 nan 0.000 0.489 82 V N 4.110 124.120 119.914 0.161 0.000 2.531 82 V HA 0.581 4.703 4.120 0.003 0.000 0.301 82 V C -1.024 174.960 176.094 -0.184 0.000 1.034 82 V CA -0.715 61.608 62.300 0.038 0.000 0.865 82 V CB 1.425 33.251 31.823 0.005 0.000 0.995 82 V HN 0.942 nan 8.190 nan 0.000 0.424 83 L N 7.677 128.591 121.223 -0.515 0.000 2.295 83 L HA 0.761 5.103 4.340 0.003 0.000 0.285 83 L C -0.749 175.885 176.870 -0.392 0.000 1.035 83 L CA 0.220 54.596 54.840 -0.774 0.000 0.806 83 L CB 1.744 42.905 42.059 -1.496 0.000 1.214 83 L HN 0.516 nan 8.230 nan 0.000 0.426 84 V N 4.753 124.496 119.914 -0.284 0.000 2.540 84 V HA 0.965 5.086 4.120 0.003 0.000 0.302 84 V C -0.132 175.847 176.094 -0.192 0.000 1.035 84 V CA -0.120 62.065 62.300 -0.192 0.000 0.873 84 V CB 1.073 32.824 31.823 -0.121 0.000 0.992 84 V HN 1.025 nan 8.190 nan 0.000 0.428 85 A N 5.948 128.653 122.820 -0.193 0.000 2.604 85 A HA 0.929 5.251 4.320 0.003 0.000 0.295 85 A C -3.256 174.238 177.584 -0.150 0.000 1.067 85 A CA -1.582 50.352 52.037 -0.172 0.000 0.683 85 A CB 2.096 20.968 19.000 -0.214 0.000 1.281 85 A HN 0.581 nan 8.150 nan 0.000 0.407 86 P HA 0.258 nan 4.420 nan 0.000 0.269 86 P C 0.782 178.056 177.300 -0.043 0.000 1.209 86 P CA -0.129 62.942 63.100 -0.047 0.000 0.776 86 P CB 0.402 32.095 31.700 -0.012 0.000 0.876 87 I N 1.190 121.759 120.570 -0.002 0.000 2.335 87 I HA -0.261 3.911 4.170 0.003 0.000 0.251 87 I C 1.890 178.136 176.117 0.215 0.000 1.129 87 I CA 1.957 63.321 61.300 0.106 0.000 1.402 87 I CB -0.542 37.526 38.000 0.113 0.000 1.069 87 I HN 0.386 nan 8.210 nan 0.000 0.424 88 S N -1.285 114.489 115.700 0.123 0.000 2.561 88 S HA 0.020 4.492 4.470 0.003 0.000 0.225 88 S C 0.934 175.577 174.600 0.071 0.000 0.977 88 S CA -0.015 58.243 58.200 0.097 0.000 0.926 88 S CB -0.586 62.652 63.200 0.063 0.000 0.769 88 S HN 0.236 nan 8.310 nan 0.000 0.533 89 T N 4.857 119.464 114.554 0.088 0.000 2.771 89 T HA 0.400 4.752 4.350 0.003 0.000 0.291 89 T C -2.802 171.962 174.700 0.107 0.000 0.954 89 T CA -1.355 60.784 62.100 0.066 0.000 1.045 89 T CB 1.143 70.032 68.868 0.036 0.000 0.917 89 T HN 0.085 nan 8.240 nan 0.000 0.484 90 P HA 0.025 nan 4.420 nan 0.000 0.261 90 P C -0.476 176.769 177.300 -0.091 0.000 1.183 90 P CA 0.235 63.268 63.100 -0.113 0.000 0.761 90 P CB 0.132 31.782 31.700 -0.083 0.000 0.785 91 H N 1.554 120.484 119.070 -0.232 0.000 2.954 91 H HA 0.783 5.341 4.556 0.004 0.000 0.361 91 H C -0.705 174.459 175.328 -0.273 0.000 1.122 91 H CA -1.129 54.784 56.048 -0.225 0.000 1.217 91 H CB 1.664 31.289 29.762 -0.230 0.000 1.776 91 H HN 0.529 nan 8.280 nan 0.000 0.533 92 G N 0.374 109.139 108.800 -0.059 0.000 2.727 92 G HA2 0.530 4.492 3.960 0.003 0.000 0.289 92 G HA3 0.530 4.492 3.960 0.003 0.000 0.289 92 G C -1.707 173.180 174.900 -0.021 0.000 1.418 92 G CA -0.703 44.363 45.100 -0.056 0.000 0.818 92 G HN 0.527 nan 8.290 nan 0.000 0.486 93 V N -0.056 119.773 119.914 -0.141 0.000 2.733 93 V HA 0.677 4.799 4.120 0.003 0.000 0.306 93 V C -0.387 175.434 176.094 -0.454 0.000 1.084 93 V CA -0.817 61.326 62.300 -0.262 0.000 0.905 93 V CB 1.927 33.562 31.823 -0.313 0.000 1.010 93 V HN 0.863 nan 8.190 nan 0.000 0.424 94 R N 2.839 123.086 120.500 -0.421 0.000 2.534 94 R HA 0.814 5.156 4.340 0.003 0.000 0.301 94 R C -0.439 175.602 176.300 -0.431 0.000 0.961 94 R CA -0.376 55.487 56.100 -0.394 0.000 0.871 94 R CB 1.791 31.961 30.300 -0.216 0.000 1.170 94 R HN 0.908 nan 8.270 nan 0.000 0.446 95 A N 3.785 126.344 122.820 -0.435 0.000 2.289 95 A HA 0.334 4.655 4.320 0.003 0.000 0.298 95 A C 0.548 178.060 177.584 -0.120 0.000 1.208 95 A CA -0.647 51.238 52.037 -0.253 0.000 0.845 95 A CB 1.245 20.185 19.000 -0.101 0.000 1.125 95 A HN 0.638 nan 8.150 nan 0.000 0.517 96 V N 2.214 122.071 119.914 -0.096 0.000 2.374 96 V HA -0.001 4.121 4.120 0.003 0.000 0.241 96 V C 1.637 177.715 176.094 -0.027 0.000 1.034 96 V CA 2.118 64.382 62.300 -0.062 0.000 1.037 96 V CB -0.666 31.115 31.823 -0.069 0.000 0.682 96 V HN 0.991 nan 8.190 nan 0.000 0.463 97 T N -2.439 112.107 114.554 -0.012 0.000 2.923 97 T HA 0.387 4.739 4.350 0.003 0.000 0.281 97 T C -0.320 174.418 174.700 0.064 0.000 0.995 97 T CA -0.736 61.372 62.100 0.014 0.000 0.985 97 T CB 1.431 70.308 68.868 0.015 0.000 1.114 97 T HN 0.102 nan 8.240 nan 0.000 0.548 101 V N 1.196 121.241 119.914 0.218 0.000 3.001 101 V HA 0.812 4.934 4.120 0.003 0.000 0.314 101 V C -1.559 174.646 176.094 0.185 0.000 1.099 101 V CA -1.003 61.434 62.300 0.228 0.000 0.989 101 V CB 1.785 33.804 31.823 0.327 0.000 1.040 101 V HN 0.664 nan 8.190 nan 0.000 0.434 102 L N 3.601 124.910 121.223 0.144 0.000 2.333 102 L HA 0.815 5.157 4.340 0.003 0.000 0.280 102 L C -0.672 176.263 176.870 0.109 0.000 1.004 102 L CA -0.181 54.709 54.840 0.084 0.000 0.820 102 L CB 1.753 43.822 42.059 0.017 0.000 1.247 102 L HN 0.697 nan 8.230 nan 0.000 0.416 103 V N 3.760 123.748 119.914 0.124 0.000 2.448 103 V HA 0.590 4.712 4.120 0.003 0.000 0.295 103 V C -0.094 176.016 176.094 0.025 0.000 1.025 103 V CA -0.460 61.915 62.300 0.124 0.000 0.859 103 V CB 1.819 33.810 31.823 0.280 0.000 0.988 103 V HN 0.821 nan 8.190 nan 0.000 0.431 104 T N 6.362 120.905 114.554 -0.019 0.000 2.792 104 T HA 0.697 5.049 4.350 0.003 0.000 0.280 104 T C -0.404 174.296 174.700 0.001 0.000 0.990 104 T CA -0.141 61.913 62.100 -0.077 0.000 0.960 104 T CB 0.951 69.738 68.868 -0.135 0.000 0.939 104 T HN 0.408 nan 8.240 nan 0.000 0.439 105 I N 2.611 123.206 120.570 0.042 0.000 2.436 105 I HA 0.715 4.887 4.170 0.003 0.000 0.289 105 I C -0.209 175.984 176.117 0.126 0.000 1.010 105 I CA -0.913 60.426 61.300 0.066 0.000 1.098 105 I CB 1.690 39.727 38.000 0.063 0.000 1.266 105 I HN 0.680 nan 8.210 nan 0.000 0.434 106 A N 7.471 130.353 122.820 0.102 0.000 2.414 106 A HA 0.813 5.135 4.320 0.003 0.000 0.286 106 A C -2.869 174.746 177.584 0.052 0.000 1.073 106 A CA -1.432 50.672 52.037 0.111 0.000 0.727 106 A CB 1.109 20.196 19.000 0.145 0.000 1.215 106 A HN 0.362 nan 8.150 nan 0.000 0.430 107 P HA 0.400 nan 4.420 nan 0.000 0.274 107 P C -2.667 174.661 177.300 0.047 0.000 1.237 107 P CA -1.140 61.984 63.100 0.041 0.000 0.793 107 P CB -0.012 31.699 31.700 0.018 0.000 0.977 108 P HA 0.097 nan 4.420 nan 0.000 0.271 108 P C -1.443 175.859 177.300 0.005 0.000 1.218 108 P CA -0.300 62.825 63.100 0.041 0.000 0.780 108 P CB 0.750 32.482 31.700 0.053 0.000 0.901 109 I N 0.000 120.553 120.570 -0.028 0.000 2.984 109 I HA 0.000 4.172 4.170 0.003 0.000 0.288 109 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 109 I CB 0.000 37.896 38.000 -0.174 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494