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 1i4k_1_2 DATA FIRST_RESID 2 DATA SEQUENCE PPRPLDVLNR SLKSPVIVRL KGGREFRGTL DGYDIHMNLV LLDAEEIQNG DATA SEQUENCE EVVRKVGSVV IRGDTVVFVS PA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.297 177.300 -0.005 0.000 0.000 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.000 3 P HA 0.302 nan 4.420 nan 0.000 0.262 3 P C -0.124 177.171 177.300 -0.010 0.000 1.199 3 P CA 0.122 63.218 63.100 -0.008 0.000 0.763 3 P CB 0.468 32.162 31.700 -0.010 0.000 0.790 4 R N 5.129 125.624 120.500 -0.009 0.000 2.438 4 R HA 0.183 4.522 4.340 -0.001 0.000 0.287 4 R C -1.529 174.758 176.300 -0.022 0.000 1.077 4 R CA -1.293 54.800 56.100 -0.011 0.000 1.034 4 R CB 0.031 30.328 30.300 -0.004 0.000 0.993 4 R HN 0.328 nan 8.270 nan 0.000 0.459 5 P HA -0.046 nan 4.420 nan 0.000 0.222 5 P C 0.384 177.636 177.300 -0.081 0.000 1.153 5 P CA 0.982 64.055 63.100 -0.045 0.000 0.798 5 P CB 0.243 31.923 31.700 -0.033 0.000 0.796 6 L N -0.889 120.288 121.223 -0.076 0.000 2.341 6 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 6 L C 1.698 178.485 176.870 -0.138 0.000 1.115 6 L CA 0.925 55.679 54.840 -0.142 0.000 0.820 6 L CB -0.639 41.404 42.059 -0.027 0.000 0.944 6 L HN -0.039 nan 8.230 nan 0.000 0.452 7 D N 0.067 120.436 120.400 -0.052 0.000 2.144 7 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 7 D C 2.328 178.598 176.300 -0.049 0.000 0.978 7 D CA 1.085 55.074 54.000 -0.019 0.000 0.833 7 D CB 0.041 40.839 40.800 -0.002 0.000 0.961 7 D HN 0.133 nan 8.370 nan 0.000 0.470 8 V N 1.232 121.102 119.914 -0.072 0.000 2.343 8 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 8 V C 2.520 178.547 176.094 -0.111 0.000 1.051 8 V CA 0.948 63.206 62.300 -0.070 0.000 1.036 8 V CB -0.395 31.390 31.823 -0.063 0.000 0.654 8 V HN 0.114 nan 8.190 nan 0.000 0.451 9 L N 0.723 121.814 121.223 -0.219 0.000 2.083 9 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 9 L C 2.310 178.998 176.870 -0.303 0.000 1.083 9 L CA 1.891 56.506 54.840 -0.375 0.000 0.752 9 L CB -0.997 40.608 42.059 -0.757 0.000 0.899 9 L HN 0.401 nan 8.230 nan 0.000 0.433 10 N N 0.413 119.003 118.700 -0.183 0.000 2.028 10 N HA -0.264 4.476 4.740 -0.001 0.000 0.194 10 N C 2.063 177.617 175.510 0.073 0.000 1.050 10 N CA 1.652 54.770 53.050 0.114 0.000 0.848 10 N CB -0.285 38.301 38.487 0.164 0.000 1.038 10 N HN 0.386 nan 8.380 nan 0.000 0.423 11 R N 0.462 120.978 120.500 0.026 0.000 2.332 11 R HA -0.028 4.311 4.340 -0.001 0.000 0.239 11 R C 0.672 176.985 176.300 0.021 0.000 1.160 11 R CA 1.329 57.442 56.100 0.022 0.000 1.020 11 R CB -0.289 30.014 30.300 0.006 0.000 0.859 11 R HN 0.120 nan 8.270 nan 0.000 0.478 12 S N 0.581 116.290 115.700 0.015 0.000 2.577 12 S HA 0.241 4.710 4.470 -0.001 0.000 0.219 12 S C 0.439 175.067 174.600 0.046 0.000 0.962 12 S CA -0.453 57.758 58.200 0.019 0.000 0.921 12 S CB 0.137 63.334 63.200 -0.004 0.000 0.789 12 S HN 0.188 nan 8.310 nan 0.000 0.497 13 L N 2.064 123.332 121.223 0.074 0.000 2.485 13 L HA 0.124 4.464 4.340 -0.001 0.000 0.275 13 L C 1.033 177.937 176.870 0.057 0.000 1.207 13 L CA -0.058 54.836 54.840 0.089 0.000 0.855 13 L CB 0.270 42.392 42.059 0.105 0.000 1.114 13 L HN 0.087 nan 8.230 nan 0.000 0.485 14 K N -0.732 119.699 120.400 0.052 0.000 3.584 14 K HA -0.181 4.138 4.320 -0.001 0.000 0.300 14 K C 0.271 176.892 176.600 0.035 0.000 1.285 14 K CA 1.390 57.700 56.287 0.038 0.000 1.008 14 K CB -1.529 30.990 32.500 0.031 0.000 1.271 14 K HN 0.833 nan 8.250 nan 0.000 0.447 15 S N 0.453 116.175 115.700 0.037 0.000 2.651 15 S HA 0.670 5.139 4.470 -0.001 0.000 0.291 15 S C -2.736 171.886 174.600 0.036 0.000 1.141 15 S CA -1.354 56.865 58.200 0.032 0.000 1.027 15 S CB 2.725 65.942 63.200 0.028 0.000 1.043 15 S HN -0.184 nan 8.310 nan 0.000 0.530 16 P HA 0.257 nan 4.420 nan 0.000 0.267 16 P C -0.553 176.774 177.300 0.045 0.000 1.200 16 P CA -0.149 62.975 63.100 0.041 0.000 0.772 16 P CB 0.655 32.377 31.700 0.036 0.000 0.855 17 V N 0.761 120.708 119.914 0.056 0.000 3.206 17 V HA 0.638 4.758 4.120 -0.001 0.000 0.305 17 V C -1.095 175.047 176.094 0.080 0.000 1.257 17 V CA -0.928 61.410 62.300 0.064 0.000 1.057 17 V CB 2.226 34.082 31.823 0.056 0.000 1.075 17 V HN 0.239 nan 8.190 nan 0.000 0.443 18 I N 1.222 121.851 120.570 0.097 0.000 2.498 18 I HA 0.687 4.857 4.170 -0.001 0.000 0.290 18 I C -1.138 175.021 176.117 0.070 0.000 1.032 18 I CA -0.963 60.398 61.300 0.102 0.000 1.073 18 I CB 2.273 40.351 38.000 0.129 0.000 1.251 18 I HN 0.531 nan 8.210 nan 0.000 0.426 19 V N 6.039 125.962 119.914 0.015 0.000 2.487 19 V HA 0.504 4.624 4.120 -0.001 0.000 0.298 19 V C -0.263 175.702 176.094 -0.214 0.000 1.028 19 V CA -0.746 61.490 62.300 -0.107 0.000 0.860 19 V CB 2.010 33.797 31.823 -0.060 0.000 0.991 19 V HN 0.710 nan 8.190 nan 0.000 0.427 20 R N 4.351 124.524 120.500 -0.545 0.000 2.460 20 R HA 0.822 5.162 4.340 -0.001 0.000 0.303 20 R C -1.370 174.753 176.300 -0.294 0.000 0.968 20 R CA -0.439 55.369 56.100 -0.487 0.000 0.889 20 R CB 1.215 30.982 30.300 -0.889 0.000 1.123 20 R HN 0.727 nan 8.270 nan 0.000 0.455 21 L N 2.335 123.479 121.223 -0.132 0.000 2.271 21 L HA 0.539 4.878 4.340 -0.001 0.000 0.265 21 L C -0.118 176.725 176.870 -0.046 0.000 1.013 21 L CA -1.391 53.406 54.840 -0.072 0.000 0.820 21 L CB 1.659 43.710 42.059 -0.014 0.000 1.352 21 L HN 0.572 nan 8.230 nan 0.000 0.443 22 K N 0.486 120.871 120.400 -0.024 0.000 2.401 22 K HA 0.345 4.664 4.320 -0.001 0.000 0.278 22 K C 0.620 177.219 176.600 -0.001 0.000 1.018 22 K CA 0.703 56.985 56.287 -0.009 0.000 0.981 22 K CB 0.500 32.998 32.500 -0.004 0.000 0.933 22 K HN 0.892 nan 8.250 nan 0.000 0.477 23 G N 1.348 110.149 108.800 0.002 0.000 2.148 23 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.203 23 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.203 23 G C 0.713 175.616 174.900 0.004 0.000 0.993 23 G CA 0.156 45.259 45.100 0.005 0.000 0.661 23 G HN 1.071 nan 8.290 nan 0.000 0.518 24 G N -0.688 108.112 108.800 -0.000 0.000 2.189 24 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.267 24 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.267 24 G C 0.545 175.440 174.900 -0.008 0.000 0.975 24 G CA 1.477 46.576 45.100 -0.002 0.000 0.644 24 G HN 1.196 nan 8.290 nan 0.000 0.537 25 R N 0.807 121.307 120.500 0.000 0.000 2.694 25 R HA 0.533 4.873 4.340 -0.001 0.000 0.268 25 R C 0.053 176.364 176.300 0.018 0.000 1.061 25 R CA 0.313 56.423 56.100 0.016 0.000 1.133 25 R CB 0.364 30.699 30.300 0.060 0.000 1.020 25 R HN 0.456 nan 8.270 nan 0.000 0.475 26 E N 1.832 122.045 120.200 0.021 0.000 2.408 26 E HA 0.371 4.721 4.350 -0.001 0.000 0.275 26 E C -1.823 174.815 176.600 0.064 0.000 0.935 26 E CA -0.721 55.700 56.400 0.034 0.000 0.775 26 E CB 1.356 31.040 29.700 -0.026 0.000 1.277 26 E HN 0.370 nan 8.360 nan 0.000 0.455 27 F N 1.115 121.024 119.950 -0.067 0.000 2.561 27 F HA 0.452 4.979 4.527 -0.001 0.000 0.313 27 F C -0.397 175.388 175.800 -0.025 0.000 1.126 27 F CA -0.611 57.365 58.000 -0.040 0.000 0.918 27 F CB 2.057 41.034 39.000 -0.039 0.000 1.199 27 F HN 0.218 nan 8.300 nan 0.000 0.444 28 R N 2.143 122.714 120.500 0.118 0.000 2.393 28 R HA 0.796 5.135 4.340 -0.001 0.000 0.315 28 R C -0.451 175.919 176.300 0.117 0.000 0.952 28 R CA -0.436 55.718 56.100 0.090 0.000 0.842 28 R CB 1.385 31.703 30.300 0.029 0.000 1.163 28 R HN 0.902 nan 8.270 nan 0.000 0.450 29 G N 0.712 109.582 108.800 0.117 0.000 2.554 29 G HA2 0.205 4.165 3.960 -0.001 0.000 0.306 29 G HA3 0.205 4.165 3.960 -0.001 0.000 0.306 29 G C -1.428 173.519 174.900 0.077 0.000 1.320 29 G CA -0.514 44.651 45.100 0.108 0.000 0.800 29 G HN 0.359 nan 8.290 nan 0.000 0.481 30 T N 1.327 115.920 114.554 0.066 0.000 2.743 30 T HA 0.445 4.795 4.350 -0.001 0.000 0.292 30 T C 0.140 174.872 174.700 0.053 0.000 0.972 30 T CA -0.242 61.889 62.100 0.053 0.000 0.967 30 T CB 1.261 70.155 68.868 0.043 0.000 0.926 30 T HN 0.561 nan 8.240 nan 0.000 0.459 31 L N 3.049 124.304 121.223 0.054 0.000 2.483 31 L HA 0.253 4.592 4.340 -0.001 0.000 0.276 31 L C 0.699 177.610 176.870 0.068 0.000 1.213 31 L CA 0.933 55.811 54.840 0.063 0.000 0.843 31 L CB 0.620 42.720 42.059 0.069 0.000 1.107 31 L HN 0.753 nan 8.230 nan 0.000 0.487 32 D N 1.024 121.469 120.400 0.074 0.000 2.123 32 D HA 0.300 4.940 4.640 -0.001 0.000 0.323 32 D C -0.040 176.290 176.300 0.050 0.000 1.075 32 D CA 0.619 54.652 54.000 0.055 0.000 0.892 32 D CB 0.716 41.534 40.800 0.031 0.000 1.716 32 D HN 0.741 nan 8.370 nan 0.000 0.531 33 G N -0.993 107.848 108.800 0.067 0.000 2.684 33 G HA2 0.564 4.524 3.960 -0.001 0.000 0.290 33 G HA3 0.564 4.524 3.960 -0.001 0.000 0.290 33 G C -1.835 173.128 174.900 0.105 0.000 1.425 33 G CA -0.520 44.578 45.100 -0.004 0.000 0.822 33 G HN 0.210 nan 8.290 nan 0.000 0.482 34 Y N -1.134 119.159 120.300 -0.011 0.000 2.732 34 Y HA 0.682 5.232 4.550 -0.000 0.000 0.342 34 Y C -1.519 174.373 175.900 -0.014 0.000 1.203 34 Y CA -1.344 56.750 58.100 -0.011 0.000 1.092 34 Y CB 0.809 39.264 38.460 -0.009 0.000 1.345 34 Y HN 0.853 nan 8.280 nan 0.000 0.458 35 D N 0.296 120.794 120.400 0.164 0.000 2.636 35 D HA 0.332 4.971 4.640 -0.001 0.000 0.275 35 D C 0.268 176.620 176.300 0.088 0.000 1.130 35 D CA -0.861 53.167 54.000 0.048 0.000 1.031 35 D CB 1.419 42.215 40.800 -0.007 0.000 1.451 35 D HN 0.781 nan 8.370 nan 0.000 0.505 36 I N -0.245 120.277 120.570 -0.079 0.000 2.530 36 I HA -0.257 3.912 4.170 -0.001 0.000 0.257 36 I C 0.803 176.827 176.117 -0.155 0.000 1.179 36 I CA 1.130 62.350 61.300 -0.134 0.000 1.440 36 I CB -0.016 37.846 38.000 -0.230 0.000 1.087 36 I HN 0.366 nan 8.210 nan 0.000 0.440 37 H N -0.307 118.794 119.070 0.052 0.000 2.548 37 H HA 0.083 4.639 4.556 -0.001 0.000 0.265 37 H C 1.264 176.614 175.328 0.035 0.000 0.969 37 H CA 0.547 56.615 56.048 0.033 0.000 1.155 37 H CB 0.194 29.968 29.762 0.020 0.000 1.394 37 H HN 0.350 nan 8.280 nan 0.000 0.570 38 M N 0.624 120.307 119.600 0.137 0.000 2.936 38 M HA -0.195 4.285 4.480 -0.001 0.000 0.216 38 M C -1.192 175.165 176.300 0.095 0.000 0.544 38 M CA 0.084 55.444 55.300 0.101 0.000 0.774 38 M CB -0.914 31.723 32.600 0.061 0.000 2.799 38 M HN 0.072 nan 8.290 nan 0.000 0.474 39 N N 1.411 120.183 118.700 0.120 0.000 2.530 39 N HA 0.648 5.387 4.740 -0.001 0.000 0.273 39 N C -0.591 174.964 175.510 0.074 0.000 1.173 39 N CA 0.282 53.376 53.050 0.074 0.000 0.967 39 N CB 0.745 39.280 38.487 0.080 0.000 1.109 39 N HN 0.445 nan 8.380 nan 0.000 0.453 40 L N 0.587 121.823 121.223 0.022 0.000 2.309 40 L HA 0.646 4.985 4.340 -0.001 0.000 0.261 40 L C -0.439 176.422 176.870 -0.014 0.000 1.021 40 L CA -1.079 53.777 54.840 0.027 0.000 0.823 40 L CB 2.022 44.076 42.059 -0.009 0.000 1.366 40 L HN 0.026 nan 8.230 nan 0.000 0.423 41 V N 2.783 122.701 119.914 0.007 0.000 2.447 41 V HA 0.447 4.567 4.120 -0.001 0.000 0.292 41 V C -0.379 175.717 176.094 0.003 0.000 1.021 41 V CA -0.259 62.035 62.300 -0.010 0.000 0.850 41 V CB 1.870 33.692 31.823 -0.002 0.000 1.005 41 V HN 0.462 nan 8.190 nan 0.000 0.426 42 L N 5.669 126.884 121.223 -0.014 0.000 2.325 42 L HA 0.663 5.003 4.340 -0.001 0.000 0.278 42 L C -0.693 176.200 176.870 0.037 0.000 1.023 42 L CA -0.642 54.209 54.840 0.019 0.000 0.811 42 L CB 2.002 44.076 42.059 0.024 0.000 1.249 42 L HN 0.377 nan 8.230 nan 0.000 0.431 43 L N 1.684 122.935 121.223 0.046 0.000 2.329 43 L HA 0.381 4.721 4.340 -0.001 0.000 0.279 43 L C -0.813 176.089 176.870 0.053 0.000 1.014 43 L CA -0.644 54.222 54.840 0.044 0.000 0.814 43 L CB 1.644 43.722 42.059 0.033 0.000 1.257 43 L HN 0.612 nan 8.230 nan 0.000 0.424 44 D N 2.256 122.687 120.400 0.051 0.000 3.205 44 D HA -0.092 4.548 4.640 -0.001 0.000 0.227 44 D C -0.533 175.805 176.300 0.062 0.000 1.171 44 D CA 1.207 55.236 54.000 0.048 0.000 0.929 44 D CB -0.225 40.595 40.800 0.034 0.000 0.900 44 D HN 0.678 nan 8.370 nan 0.000 0.404 45 A N 1.714 124.587 122.820 0.088 0.000 2.413 45 A HA 0.726 5.045 4.320 -0.001 0.000 0.307 45 A C -0.158 177.460 177.584 0.056 0.000 1.087 45 A CA -0.814 51.293 52.037 0.116 0.000 0.750 45 A CB 1.628 20.777 19.000 0.248 0.000 1.296 45 A HN 0.168 nan 8.150 nan 0.000 0.423 46 E N 0.518 120.705 120.200 -0.022 0.000 2.202 46 E HA 0.348 4.698 4.350 -0.001 0.000 0.272 46 E C -0.898 175.450 176.600 -0.419 0.000 0.951 46 E CA -0.544 55.770 56.400 -0.145 0.000 0.813 46 E CB 2.106 31.744 29.700 -0.104 0.000 1.151 46 E HN 0.664 nan 8.360 nan 0.000 0.398 47 E N 3.901 123.776 120.200 -0.542 0.000 1.986 47 E HA 0.169 4.519 4.350 -0.001 0.000 0.264 47 E C -0.550 175.768 176.600 -0.470 0.000 1.023 47 E CA -0.286 55.557 56.400 -0.927 0.000 0.834 47 E CB 0.196 29.466 29.700 -0.718 0.000 1.111 47 E HN 0.402 nan 8.360 nan 0.000 0.417 48 I N 2.686 123.029 120.570 -0.378 0.000 3.138 48 I HA 0.120 4.289 4.170 -0.001 0.000 0.288 48 I C 0.375 176.402 176.117 -0.150 0.000 1.148 48 I CA 0.071 61.257 61.300 -0.191 0.000 1.315 48 I CB 0.711 38.640 38.000 -0.118 0.000 1.426 48 I HN 0.567 nan 8.210 nan 0.000 0.615 49 Q N 3.333 123.079 119.800 -0.090 0.000 3.116 49 Q HA 0.126 4.466 4.340 -0.001 0.000 0.199 49 Q C -1.444 174.532 176.000 -0.039 0.000 0.786 49 Q CA -0.436 55.331 55.803 -0.060 0.000 1.182 49 Q CB 0.188 28.889 28.738 -0.063 0.000 1.614 49 Q HN 0.805 nan 8.270 nan 0.000 0.566 50 N N 1.678 120.362 118.700 -0.026 0.000 2.858 50 N HA -0.136 4.603 4.740 -0.001 0.000 0.247 50 N C 0.080 175.580 175.510 -0.017 0.000 1.092 50 N CA 1.300 54.340 53.050 -0.016 0.000 0.675 50 N CB -1.240 37.238 38.487 -0.015 0.000 0.959 50 N HN 1.010 nan 8.380 nan 0.000 0.558 51 G N 0.263 109.053 108.800 -0.017 0.000 2.366 51 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.299 51 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.299 51 G C -0.382 174.505 174.900 -0.023 0.000 1.020 51 G CA 0.905 45.995 45.100 -0.016 0.000 1.026 51 G HN 1.022 nan 8.290 nan 0.000 0.512 52 E N -2.066 118.112 120.200 -0.035 0.000 2.506 52 E HA 0.358 4.707 4.350 -0.001 0.000 0.308 52 E C -0.478 176.086 176.600 -0.060 0.000 0.931 52 E CA -1.271 55.105 56.400 -0.040 0.000 0.800 52 E CB 0.955 30.635 29.700 -0.033 0.000 1.292 52 E HN 0.302 nan 8.360 nan 0.000 0.401 53 V N 4.077 123.954 119.914 -0.062 0.000 2.416 53 V HA -0.070 4.049 4.120 -0.001 0.000 0.260 53 V C 1.427 177.473 176.094 -0.081 0.000 1.018 53 V CA 0.239 62.489 62.300 -0.084 0.000 1.120 53 V CB 0.235 32.018 31.823 -0.066 0.000 1.081 53 V HN 0.737 nan 8.190 nan 0.000 0.474 54 V N 5.484 125.337 119.914 -0.101 0.000 2.407 54 V HA -0.081 4.038 4.120 -0.001 0.000 0.248 54 V C 1.120 177.169 176.094 -0.074 0.000 1.055 54 V CA 2.138 64.389 62.300 -0.082 0.000 1.049 54 V CB -0.766 31.003 31.823 -0.090 0.000 0.662 54 V HN 1.056 nan 8.190 nan 0.000 0.455 55 R N -0.558 119.884 120.500 -0.097 0.000 2.826 55 R HA 0.669 5.009 4.340 -0.001 0.000 0.269 55 R C -1.377 174.876 176.300 -0.079 0.000 1.031 55 R CA -0.984 55.074 56.100 -0.070 0.000 0.900 55 R CB 1.676 31.944 30.300 -0.052 0.000 1.318 55 R HN -0.030 nan 8.270 nan 0.000 0.447 56 K N 0.428 120.803 120.400 -0.041 0.000 2.508 56 K HA 0.607 4.926 4.320 -0.001 0.000 0.260 56 K C -1.626 174.982 176.600 0.012 0.000 0.949 56 K CA -0.496 55.778 56.287 -0.023 0.000 0.834 56 K CB 2.613 35.104 32.500 -0.015 0.000 1.365 56 K HN 0.695 nan 8.250 nan 0.000 0.437 57 V N -0.149 119.789 119.914 0.040 0.000 2.971 57 V HA 0.704 4.824 4.120 -0.001 0.000 0.309 57 V C 0.467 176.594 176.094 0.055 0.000 1.130 57 V CA -0.140 62.196 62.300 0.059 0.000 0.964 57 V CB 1.638 33.523 31.823 0.103 0.000 1.029 57 V HN 0.773 nan 8.190 nan 0.000 0.427 58 G N 1.737 110.562 108.800 0.042 0.000 2.572 58 G HA2 0.394 4.353 3.960 -0.001 0.000 0.216 58 G HA3 0.394 4.353 3.960 -0.001 0.000 0.216 58 G C 0.542 175.465 174.900 0.039 0.000 1.133 58 G CA 0.909 46.030 45.100 0.035 0.000 0.791 58 G HN 1.782 nan 8.290 nan 0.000 0.538 59 S N -2.624 113.104 115.700 0.047 0.000 2.615 59 S HA 0.587 5.057 4.470 -0.001 0.000 0.268 59 S C -1.803 172.825 174.600 0.045 0.000 1.146 59 S CA -0.348 57.877 58.200 0.041 0.000 0.818 59 S CB 2.165 65.379 63.200 0.023 0.000 1.111 59 S HN 0.986 nan 8.310 nan 0.000 0.465 60 V N 0.873 120.799 119.914 0.019 0.000 2.851 60 V HA 0.534 4.653 4.120 -0.001 0.000 0.290 60 V C -1.738 174.317 176.094 -0.064 0.000 1.330 60 V CA -0.416 61.877 62.300 -0.012 0.000 0.944 60 V CB 1.648 33.470 31.823 -0.002 0.000 1.090 60 V HN 1.132 nan 8.190 nan 0.000 0.436 61 V N 7.932 127.810 119.914 -0.061 0.000 2.383 61 V HA 0.551 4.671 4.120 -0.001 0.000 0.275 61 V C 0.135 176.166 176.094 -0.105 0.000 1.036 61 V CA -0.260 62.001 62.300 -0.066 0.000 0.889 61 V CB 1.455 33.256 31.823 -0.036 0.000 0.985 61 V HN 0.677 nan 8.190 nan 0.000 0.459 62 I N 5.282 125.776 120.570 -0.127 0.000 2.404 62 I HA 0.473 4.642 4.170 -0.001 0.000 0.293 62 I C 0.437 176.503 176.117 -0.085 0.000 0.992 62 I CA -0.758 60.447 61.300 -0.157 0.000 1.149 62 I CB 1.453 39.300 38.000 -0.255 0.000 1.315 62 I HN 0.411 nan 8.210 nan 0.000 0.446 63 R N 3.860 124.317 120.500 -0.072 0.000 2.370 63 R HA 0.111 4.451 4.340 -0.001 0.000 0.309 63 R C 1.186 177.466 176.300 -0.033 0.000 1.059 63 R CA 0.036 56.111 56.100 -0.042 0.000 0.981 63 R CB 1.066 31.342 30.300 -0.040 0.000 0.972 63 R HN 0.956 nan 8.270 nan 0.000 0.437 64 G N 2.596 111.395 108.800 -0.002 0.000 2.462 64 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.220 64 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.220 64 G C 1.090 175.993 174.900 0.005 0.000 1.121 64 G CA 0.430 45.540 45.100 0.016 0.000 0.758 64 G HN 0.627 nan 8.290 nan 0.000 0.559 65 D N 0.188 120.584 120.400 -0.007 0.000 2.182 65 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 65 D C 2.075 178.368 176.300 -0.012 0.000 0.986 65 D CA 1.395 55.389 54.000 -0.010 0.000 0.847 65 D CB -0.020 40.766 40.800 -0.024 0.000 0.942 65 D HN 0.276 nan 8.370 nan 0.000 0.467 66 T N -0.197 114.344 114.554 -0.022 0.000 3.067 66 T HA 0.078 4.428 4.350 -0.001 0.000 0.257 66 T C 0.792 175.471 174.700 -0.035 0.000 1.105 66 T CA -0.196 61.889 62.100 -0.026 0.000 1.104 66 T CB 0.726 69.575 68.868 -0.032 0.000 0.925 66 T HN -0.103 nan 8.240 nan 0.000 0.498 67 V N 2.634 122.526 119.914 -0.037 0.000 2.485 67 V HA 0.065 4.184 4.120 -0.001 0.000 0.287 67 V C 1.390 177.467 176.094 -0.027 0.000 1.022 67 V CA 0.154 62.425 62.300 -0.048 0.000 1.067 67 V CB 1.053 32.855 31.823 -0.035 0.000 0.967 67 V HN 0.135 nan 8.190 nan 0.000 0.479 68 V N 5.446 125.322 119.914 -0.063 0.000 2.403 68 V HA 0.210 4.330 4.120 -0.001 0.000 0.239 68 V C 0.314 176.475 176.094 0.110 0.000 1.041 68 V CA 1.377 63.677 62.300 0.001 0.000 1.051 68 V CB 0.036 31.837 31.823 -0.036 0.000 0.704 68 V HN 0.873 nan 8.190 nan 0.000 0.472 69 F N -2.406 117.548 119.950 0.006 0.000 2.741 69 F HA 0.806 5.332 4.527 -0.000 0.000 0.313 69 F C -1.467 174.333 175.800 -0.001 0.000 1.153 69 F CA -1.522 56.477 58.000 -0.002 0.000 0.931 69 F CB 1.393 40.392 39.000 -0.001 0.000 1.335 69 F HN -0.307 nan 8.300 nan 0.000 0.460 70 V N 1.993 122.152 119.914 0.408 0.000 2.686 70 V HA 0.775 4.895 4.120 -0.001 0.000 0.306 70 V C -1.037 175.215 176.094 0.264 0.000 1.065 70 V CA -0.186 62.261 62.300 0.245 0.000 0.894 70 V CB 1.653 33.520 31.823 0.075 0.000 1.004 70 V HN 1.179 nan 8.190 nan 0.000 0.424 71 S N 4.776 120.621 115.700 0.242 0.000 2.536 71 S HA 0.732 5.201 4.470 -0.001 0.000 0.271 71 S C -3.237 171.421 174.600 0.098 0.000 1.134 71 S CA -1.497 56.784 58.200 0.135 0.000 0.897 71 S CB 2.695 65.960 63.200 0.108 0.000 1.094 71 S HN 0.493 nan 8.310 nan 0.000 0.473 72 P HA 0.388 nan 4.420 nan 0.000 0.269 72 P C -0.354 176.974 177.300 0.048 0.000 1.209 72 P CA -0.038 63.088 63.100 0.044 0.000 0.776 72 P CB 0.693 32.408 31.700 0.025 0.000 0.876 73 A N 0.000 122.848 122.820 0.047 0.000 2.254 73 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 73 A CA 0.000 52.063 52.037 0.043 0.000 0.836 73 A CB 0.000 19.029 19.000 0.048 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486