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_1 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 0.000 177.300 177.300 -0.000 0.000 0.000 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.000 3 P HA 0.348 nan 4.420 nan 0.000 0.267 3 P C -0.235 177.064 177.300 -0.002 0.000 1.201 3 P CA -0.308 62.792 63.100 -0.001 0.000 0.775 3 P CB 0.712 32.410 31.700 -0.003 0.000 0.854 4 R N 2.469 122.968 120.500 -0.001 0.000 2.393 4 R HA 0.314 4.654 4.340 0.000 0.000 0.310 4 R C -1.997 174.297 176.300 -0.010 0.000 0.968 4 R CA -1.853 54.246 56.100 -0.001 0.000 0.867 4 R CB 0.761 31.065 30.300 0.006 0.000 1.124 4 R HN 0.233 nan 8.270 nan 0.000 0.450 5 P HA -0.168 nan 4.420 nan 0.000 0.218 5 P C 0.756 178.013 177.300 -0.071 0.000 1.148 5 P CA 0.827 63.906 63.100 -0.035 0.000 0.822 5 P CB 0.215 31.899 31.700 -0.026 0.000 0.784 6 L N -0.252 120.938 121.223 -0.054 0.000 2.093 6 L HA -0.138 4.203 4.340 0.000 0.000 0.208 6 L C 1.718 178.548 176.870 -0.067 0.000 1.085 6 L CA 1.944 56.733 54.840 -0.085 0.000 0.755 6 L CB -1.594 40.497 42.059 0.053 0.000 0.904 6 L HN 0.097 nan 8.230 nan 0.000 0.435 7 D N -0.124 120.274 120.400 -0.003 0.000 2.144 7 D HA -0.118 4.522 4.640 0.000 0.000 0.200 7 D C 2.280 178.574 176.300 -0.010 0.000 0.978 7 D CA 0.930 54.943 54.000 0.022 0.000 0.833 7 D CB 0.070 40.883 40.800 0.022 0.000 0.961 7 D HN 0.181 nan 8.370 nan 0.000 0.470 8 V N 1.234 121.126 119.914 -0.037 0.000 2.626 8 V HA -0.169 3.951 4.120 0.000 0.000 0.252 8 V C 2.336 178.387 176.094 -0.072 0.000 1.067 8 V CA 0.762 63.039 62.300 -0.039 0.000 1.081 8 V CB -0.332 31.470 31.823 -0.034 0.000 0.686 8 V HN 0.099 nan 8.190 nan 0.000 0.468 9 L N 0.770 121.898 121.223 -0.159 0.000 2.179 9 L HA -0.013 4.327 4.340 0.000 0.000 0.208 9 L C 2.173 178.923 176.870 -0.201 0.000 1.096 9 L CA 1.662 56.334 54.840 -0.280 0.000 0.779 9 L CB -0.927 40.767 42.059 -0.608 0.000 0.922 9 L HN 0.319 nan 8.230 nan 0.000 0.443 10 N N 0.513 119.172 118.700 -0.068 0.000 2.142 10 N HA -0.191 4.549 4.740 0.000 0.000 0.186 10 N C 1.755 177.317 175.510 0.087 0.000 1.023 10 N CA 1.067 54.216 53.050 0.164 0.000 0.852 10 N CB -0.001 38.616 38.487 0.217 0.000 0.998 10 N HN 0.346 nan 8.380 nan 0.000 0.424 11 R N -0.189 120.334 120.500 0.038 0.000 2.377 11 R HA 0.084 4.424 4.340 0.000 0.000 0.207 11 R C 1.009 177.323 176.300 0.024 0.000 1.075 11 R CA 0.489 56.605 56.100 0.028 0.000 1.035 11 R CB 0.091 30.400 30.300 0.015 0.000 0.857 11 R HN 0.096 nan 8.270 nan 0.000 0.475 12 S N -0.178 115.535 115.700 0.023 0.000 2.629 12 S HA 0.227 4.697 4.470 0.000 0.000 0.236 12 S C 0.241 174.865 174.600 0.040 0.000 1.010 12 S CA -0.436 57.778 58.200 0.022 0.000 0.981 12 S CB 0.509 63.711 63.200 0.003 0.000 0.919 12 S HN 0.138 nan 8.310 nan 0.000 0.514 13 L N 2.363 123.624 121.223 0.064 0.000 2.453 13 L HA 0.191 4.531 4.340 0.000 0.000 0.272 13 L C 0.671 177.571 176.870 0.050 0.000 1.182 13 L CA -0.032 54.855 54.840 0.077 0.000 0.858 13 L CB 0.266 42.385 42.059 0.100 0.000 1.120 13 L HN 0.127 nan 8.230 nan 0.000 0.474 14 K N -0.011 120.416 120.400 0.044 0.000 3.446 14 K HA -0.142 4.178 4.320 0.000 0.000 0.312 14 K C -0.279 176.338 176.600 0.029 0.000 1.329 14 K CA 0.638 56.945 56.287 0.033 0.000 0.935 14 K CB -1.673 30.843 32.500 0.028 0.000 1.281 14 K HN 0.659 nan 8.250 nan 0.000 0.457 15 S N 0.467 116.186 115.700 0.032 0.000 2.638 15 S HA 0.622 5.093 4.470 0.000 0.000 0.302 15 S C -2.529 172.088 174.600 0.029 0.000 1.096 15 S CA -1.133 57.083 58.200 0.028 0.000 0.953 15 S CB 2.749 65.964 63.200 0.026 0.000 1.107 15 S HN -0.032 nan 8.310 nan 0.000 0.503 16 P HA 0.408 nan 4.420 nan 0.000 0.278 16 P C -0.982 176.338 177.300 0.033 0.000 1.238 16 P CA -0.300 62.819 63.100 0.031 0.000 0.794 16 P CB 0.831 32.547 31.700 0.028 0.000 0.955 17 V N 0.141 120.077 119.914 0.037 0.000 3.188 17 V HA 0.623 4.743 4.120 0.000 0.000 0.305 17 V C -0.811 175.308 176.094 0.042 0.000 1.232 17 V CA -1.113 61.210 62.300 0.038 0.000 1.043 17 V CB 2.080 33.919 31.823 0.026 0.000 1.068 17 V HN 0.329 nan 8.190 nan 0.000 0.439 18 I N 1.539 122.134 120.570 0.043 0.000 2.433 18 I HA 0.684 4.854 4.170 0.000 0.000 0.292 18 I C -1.026 175.042 176.117 -0.082 0.000 1.001 18 I CA -1.003 60.312 61.300 0.026 0.000 1.119 18 I CB 2.143 40.192 38.000 0.082 0.000 1.289 18 I HN 0.475 nan 8.210 nan 0.000 0.438 19 V N 6.430 126.276 119.914 -0.113 0.000 2.483 19 V HA 0.467 4.587 4.120 0.000 0.000 0.297 19 V C -0.197 175.722 176.094 -0.291 0.000 1.027 19 V CA -0.680 61.471 62.300 -0.248 0.000 0.855 19 V CB 1.900 33.646 31.823 -0.128 0.000 0.995 19 V HN 0.689 nan 8.190 nan 0.000 0.424 20 R N 4.409 124.527 120.500 -0.636 0.000 2.460 20 R HA 0.829 5.169 4.340 0.000 0.000 0.303 20 R C -1.205 174.958 176.300 -0.228 0.000 0.968 20 R CA -0.450 55.406 56.100 -0.407 0.000 0.889 20 R CB 1.225 31.215 30.300 -0.517 0.000 1.123 20 R HN 0.716 nan 8.270 nan 0.000 0.455 21 L N 1.886 123.068 121.223 -0.068 0.000 2.293 21 L HA 0.568 4.908 4.340 0.000 0.000 0.264 21 L C -0.070 176.806 176.870 0.010 0.000 1.029 21 L CA -1.470 53.352 54.840 -0.030 0.000 0.897 21 L CB 0.772 42.824 42.059 -0.012 0.000 1.497 21 L HN 0.437 nan 8.230 nan 0.000 0.495 22 K N 0.564 120.972 120.400 0.013 0.000 2.219 22 K HA 0.317 4.637 4.320 0.000 0.000 0.258 22 K C 0.846 177.464 176.600 0.029 0.000 1.008 22 K CA 0.635 56.936 56.287 0.023 0.000 0.928 22 K CB 0.373 32.883 32.500 0.016 0.000 0.983 22 K HN 0.854 nan 8.250 nan 0.000 0.484 23 G N -0.220 108.597 108.800 0.029 0.000 2.336 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.233 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.233 23 G C 0.764 175.684 174.900 0.032 0.000 1.053 23 G CA 0.502 45.620 45.100 0.029 0.000 0.625 23 G HN 1.314 nan 8.290 nan 0.000 0.511 24 G N -0.554 108.270 108.800 0.039 0.000 2.184 24 G HA2 -0.013 3.947 3.960 0.000 0.000 0.206 24 G HA3 -0.013 3.947 3.960 0.000 0.000 0.206 24 G C 0.296 175.218 174.900 0.037 0.000 0.995 24 G CA 0.940 46.064 45.100 0.041 0.000 0.651 24 G HN 1.689 nan 8.290 nan 0.000 0.511 25 R N 0.664 121.192 120.500 0.047 0.000 2.298 25 R HA 0.640 4.980 4.340 0.000 0.000 0.310 25 R C -0.778 175.570 176.300 0.080 0.000 1.068 25 R CA -0.156 55.974 56.100 0.050 0.000 0.957 25 R CB 1.149 31.503 30.300 0.089 0.000 1.003 25 R HN 0.177 nan 8.270 nan 0.000 0.454 26 E N 1.967 122.179 120.200 0.019 0.000 2.232 26 E HA 0.510 4.860 4.350 0.000 0.000 0.264 26 E C -1.320 175.279 176.600 -0.001 0.000 0.973 26 E CA -0.501 55.921 56.400 0.035 0.000 0.849 26 E CB 1.102 30.800 29.700 -0.003 0.000 1.198 26 E HN 0.459 nan 8.360 nan 0.000 0.407 27 F N 0.259 120.163 119.950 -0.076 0.000 2.565 27 F HA 0.499 5.026 4.527 0.001 0.000 0.313 27 F C -0.252 175.520 175.800 -0.046 0.000 1.091 27 F CA -0.756 57.211 58.000 -0.055 0.000 0.915 27 F CB 2.017 40.981 39.000 -0.059 0.000 1.208 27 F HN 0.133 nan 8.300 nan 0.000 0.453 28 R N 1.704 122.269 120.500 0.108 0.000 2.561 28 R HA 0.816 5.156 4.340 0.000 0.000 0.297 28 R C -0.744 175.613 176.300 0.094 0.000 0.969 28 R CA -0.468 55.674 56.100 0.070 0.000 0.879 28 R CB 1.793 32.101 30.300 0.013 0.000 1.178 28 R HN 0.912 nan 8.270 nan 0.000 0.445 29 G N 0.801 109.649 108.800 0.079 0.000 2.321 29 G HA2 0.142 4.103 3.960 0.000 0.000 0.296 29 G HA3 0.142 4.103 3.960 0.000 0.000 0.296 29 G C -1.516 173.416 174.900 0.052 0.000 1.287 29 G CA -0.659 44.484 45.100 0.071 0.000 0.846 29 G HN 0.403 nan 8.290 nan 0.000 0.508 30 T N 0.931 115.512 114.554 0.045 0.000 2.767 30 T HA 0.450 4.800 4.350 0.000 0.000 0.284 30 T C -0.020 174.704 174.700 0.039 0.000 0.973 30 T CA -0.220 61.903 62.100 0.038 0.000 0.996 30 T CB 1.345 70.233 68.868 0.032 0.000 0.927 30 T HN 0.609 nan 8.240 nan 0.000 0.456 31 L N 3.818 125.066 121.223 0.041 0.000 2.485 31 L HA 0.222 4.563 4.340 0.000 0.000 0.279 31 L C 0.848 177.754 176.870 0.061 0.000 1.124 31 L CA 0.473 55.344 54.840 0.052 0.000 0.888 31 L CB 0.221 42.313 42.059 0.056 0.000 1.217 31 L HN 0.671 nan 8.230 nan 0.000 0.464 32 D N 2.600 123.032 120.400 0.053 0.000 2.369 32 D HA 0.255 4.895 4.640 0.000 0.000 0.231 32 D C 0.523 176.851 176.300 0.047 0.000 0.967 32 D CA 0.983 55.007 54.000 0.041 0.000 0.905 32 D CB 0.473 41.287 40.800 0.023 0.000 1.044 32 D HN 0.615 nan 8.370 nan 0.000 0.487 33 G N -1.823 107.012 108.800 0.058 0.000 2.692 33 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 33 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 33 G C -1.754 173.213 174.900 0.112 0.000 1.423 33 G CA -0.501 44.617 45.100 0.029 0.000 0.843 33 G HN 0.219 nan 8.290 nan 0.000 0.486 34 Y N -0.966 119.330 120.300 -0.008 0.000 2.788 34 Y HA 0.781 5.331 4.550 0.000 0.000 0.335 34 Y C -1.325 174.573 175.900 -0.003 0.000 1.287 34 Y CA -0.947 57.149 58.100 -0.006 0.000 1.068 34 Y CB 1.125 39.581 38.460 -0.007 0.000 1.340 34 Y HN 0.851 nan 8.280 nan 0.000 0.449 35 D N -0.281 120.215 120.400 0.159 0.000 2.812 35 D HA 0.290 4.930 4.640 0.000 0.000 0.318 35 D C 0.847 177.263 176.300 0.194 0.000 1.234 35 D CA -0.326 53.696 54.000 0.036 0.000 0.989 35 D CB 0.517 41.312 40.800 -0.007 0.000 1.442 35 D HN 0.854 nan 8.370 nan 0.000 0.537 36 I N -2.286 118.299 120.570 0.026 0.000 2.264 36 I HA -0.227 3.943 4.170 0.000 0.000 0.248 36 I C 1.326 177.418 176.117 -0.042 0.000 1.111 36 I CA 1.208 62.486 61.300 -0.037 0.000 1.382 36 I CB -0.666 37.228 38.000 -0.177 0.000 1.060 36 I HN 0.278 nan 8.210 nan 0.000 0.418 37 H N 1.246 120.350 119.070 0.058 0.000 2.546 37 H HA 0.100 4.656 4.556 0.000 0.000 0.277 37 H C 1.114 176.466 175.328 0.040 0.000 1.004 37 H CA 0.808 56.879 56.048 0.037 0.000 1.231 37 H CB 0.257 30.032 29.762 0.021 0.000 1.382 37 H HN 0.430 nan 8.280 nan 0.000 0.580 38 M N -0.473 119.230 119.600 0.172 0.000 3.011 38 M HA -0.195 4.285 4.480 0.000 0.000 0.216 38 M C -0.551 175.807 176.300 0.097 0.000 0.564 38 M CA 0.126 55.496 55.300 0.115 0.000 0.816 38 M CB -1.905 30.733 32.600 0.062 0.000 2.914 38 M HN 0.183 nan 8.290 nan 0.000 0.348 39 N N 1.582 120.354 118.700 0.120 0.000 2.518 39 N HA 0.557 5.298 4.740 0.000 0.000 0.266 39 N C 0.070 175.623 175.510 0.072 0.000 1.196 39 N CA 0.256 53.344 53.050 0.064 0.000 0.947 39 N CB 0.910 39.431 38.487 0.057 0.000 1.098 39 N HN 0.430 nan 8.380 nan 0.000 0.450 40 L N 0.661 121.894 121.223 0.017 0.000 2.286 40 L HA 0.668 5.009 4.340 0.000 0.000 0.265 40 L C -0.276 176.589 176.870 -0.008 0.000 1.012 40 L CA -1.102 53.750 54.840 0.021 0.000 0.818 40 L CB 1.678 43.719 42.059 -0.030 0.000 1.337 40 L HN 0.064 nan 8.230 nan 0.000 0.438 41 V N 2.491 122.410 119.914 0.008 0.000 2.488 41 V HA 0.420 4.540 4.120 0.000 0.000 0.293 41 V C -0.459 175.637 176.094 0.003 0.000 1.027 41 V CA -0.281 62.016 62.300 -0.004 0.000 0.862 41 V CB 1.853 33.680 31.823 0.006 0.000 1.008 41 V HN 0.465 nan 8.190 nan 0.000 0.428 42 L N 5.511 126.728 121.223 -0.009 0.000 2.334 42 L HA 0.673 5.013 4.340 0.000 0.000 0.276 42 L C -0.759 176.129 176.870 0.030 0.000 1.014 42 L CA -0.632 54.217 54.840 0.016 0.000 0.815 42 L CB 2.119 44.192 42.059 0.023 0.000 1.268 42 L HN 0.426 nan 8.230 nan 0.000 0.428 43 L N 1.667 122.912 121.223 0.037 0.000 2.334 43 L HA 0.426 4.766 4.340 0.000 0.000 0.273 43 L C -0.528 176.367 176.870 0.042 0.000 1.013 43 L CA -0.795 54.066 54.840 0.035 0.000 0.816 43 L CB 1.510 43.585 42.059 0.027 0.000 1.278 43 L HN 0.575 nan 8.230 nan 0.000 0.431 44 D N 1.565 121.989 120.400 0.039 0.000 2.803 44 D HA -0.114 4.526 4.640 0.000 0.000 0.233 44 D C -0.400 175.929 176.300 0.049 0.000 1.182 44 D CA 1.149 55.171 54.000 0.037 0.000 0.726 44 D CB -0.217 40.600 40.800 0.027 0.000 0.987 44 D HN 0.708 nan 8.370 nan 0.000 0.412 45 A N 1.673 124.537 122.820 0.072 0.000 2.340 45 A HA 0.747 5.067 4.320 0.000 0.000 0.331 45 A C 0.161 177.785 177.584 0.067 0.000 1.140 45 A CA -0.666 51.434 52.037 0.106 0.000 0.801 45 A CB 1.365 20.492 19.000 0.212 0.000 1.234 45 A HN 0.280 nan 8.150 nan 0.000 0.469 46 E N 0.978 121.177 120.200 -0.002 0.000 2.367 46 E HA 0.560 4.910 4.350 0.000 0.000 0.273 46 E C -1.000 175.414 176.600 -0.310 0.000 0.903 46 E CA -0.812 55.519 56.400 -0.116 0.000 0.764 46 E CB 1.615 31.269 29.700 -0.076 0.000 1.252 46 E HN 0.550 nan 8.360 nan 0.000 0.446 47 E N 1.870 121.799 120.200 -0.452 0.000 2.259 47 E HA 0.307 4.657 4.350 0.000 0.000 0.281 47 E C -0.883 175.533 176.600 -0.306 0.000 1.027 47 E CA -0.470 55.554 56.400 -0.626 0.000 0.838 47 E CB 0.881 30.202 29.700 -0.631 0.000 1.066 47 E HN 0.405 nan 8.360 nan 0.000 0.401 48 I N 4.279 124.706 120.570 -0.238 0.000 2.355 48 I HA 0.212 4.382 4.170 0.000 0.000 0.288 48 I C -0.463 175.607 176.117 -0.078 0.000 0.999 48 I CA -0.476 60.755 61.300 -0.116 0.000 1.163 48 I CB 1.405 39.365 38.000 -0.065 0.000 1.316 48 I HN 0.379 nan 8.210 nan 0.000 0.454 49 Q N 6.098 125.862 119.800 -0.060 0.000 2.464 49 Q HA 0.250 4.590 4.340 0.000 0.000 0.256 49 Q C -0.792 175.195 176.000 -0.021 0.000 1.020 49 Q CA -0.918 54.864 55.803 -0.034 0.000 0.716 49 Q CB 1.223 29.939 28.738 -0.036 0.000 1.230 49 Q HN 0.651 nan 8.270 nan 0.000 0.494 50 N N 1.731 120.426 118.700 -0.009 0.000 2.726 50 N HA -0.269 4.472 4.740 0.000 0.000 0.287 50 N C 0.545 176.050 175.510 -0.008 0.000 1.052 50 N CA 1.399 54.447 53.050 -0.002 0.000 0.805 50 N CB -1.212 37.276 38.487 0.003 0.000 0.944 50 N HN 1.052 nan 8.380 nan 0.000 0.574 51 G N -1.422 107.371 108.800 -0.012 0.000 3.006 51 G HA2 -0.118 3.842 3.960 0.000 0.000 0.195 51 G HA3 -0.118 3.842 3.960 0.000 0.000 0.195 51 G C -0.231 174.658 174.900 -0.018 0.000 1.034 51 G CA 0.260 45.353 45.100 -0.012 0.000 0.807 51 G HN 0.762 nan 8.290 nan 0.000 0.469 52 E N -1.124 119.060 120.200 -0.027 0.000 2.402 52 E HA 0.467 4.818 4.350 0.000 0.000 0.270 52 E C -1.403 175.165 176.600 -0.053 0.000 1.131 52 E CA -0.243 56.137 56.400 -0.034 0.000 0.884 52 E CB 1.586 31.269 29.700 -0.029 0.000 1.564 52 E HN 0.728 nan 8.360 nan 0.000 0.456 53 V N 2.253 122.133 119.914 -0.056 0.000 2.509 53 V HA 0.372 4.492 4.120 0.000 0.000 0.284 53 V C 0.544 176.593 176.094 -0.075 0.000 1.047 53 V CA 0.484 62.736 62.300 -0.079 0.000 0.952 53 V CB 1.217 33.000 31.823 -0.067 0.000 0.988 53 V HN 0.582 nan 8.190 nan 0.000 0.469 54 V N 3.844 123.698 119.914 -0.101 0.000 3.645 54 V HA 0.578 4.699 4.120 0.000 0.000 0.275 54 V C 0.521 176.568 176.094 -0.078 0.000 1.356 54 V CA 0.598 62.849 62.300 -0.081 0.000 1.051 54 V CB -0.391 31.380 31.823 -0.086 0.000 0.828 54 V HN 1.006 nan 8.190 nan 0.000 0.441 55 R N 0.222 120.663 120.500 -0.100 0.000 2.712 55 R HA 0.559 4.900 4.340 0.000 0.000 0.272 55 R C -1.826 174.430 176.300 -0.073 0.000 1.032 55 R CA -0.701 55.355 56.100 -0.074 0.000 0.874 55 R CB 1.869 32.127 30.300 -0.071 0.000 1.256 55 R HN 0.261 nan 8.270 nan 0.000 0.468 56 K N 1.433 121.814 120.400 -0.031 0.000 2.469 56 K HA 0.573 4.893 4.320 0.000 0.000 0.254 56 K C -1.542 175.072 176.600 0.023 0.000 0.939 56 K CA -0.930 55.350 56.287 -0.011 0.000 0.812 56 K CB 2.708 35.203 32.500 -0.009 0.000 1.301 56 K HN 0.405 nan 8.250 nan 0.000 0.433 57 V N -1.378 118.564 119.914 0.046 0.000 2.817 57 V HA 0.373 4.493 4.120 0.000 0.000 0.303 57 V C 0.706 176.835 176.094 0.057 0.000 1.151 57 V CA -0.879 61.459 62.300 0.063 0.000 0.929 57 V CB 1.320 33.207 31.823 0.106 0.000 1.030 57 V HN 0.907 nan 8.190 nan 0.000 0.427 58 G N 2.754 111.577 108.800 0.040 0.000 2.450 58 G HA2 0.225 4.185 3.960 0.000 0.000 0.220 58 G HA3 0.225 4.185 3.960 0.000 0.000 0.220 58 G C 0.546 175.469 174.900 0.037 0.000 1.130 58 G CA 1.179 46.298 45.100 0.033 0.000 0.760 58 G HN 1.729 nan 8.290 nan 0.000 0.557 59 S N -1.929 113.795 115.700 0.040 0.000 2.558 59 S HA 0.571 5.042 4.470 0.000 0.000 0.277 59 S C -1.109 173.508 174.600 0.027 0.000 1.143 59 S CA -0.303 57.917 58.200 0.033 0.000 0.865 59 S CB 1.859 65.070 63.200 0.019 0.000 1.102 59 S HN 1.061 nan 8.310 nan 0.000 0.454 60 V N -1.241 118.677 119.914 0.006 0.000 3.078 60 V HA 0.952 5.073 4.120 0.000 0.000 0.311 60 V C -1.070 174.986 176.094 -0.063 0.000 1.138 60 V CA -0.920 61.360 62.300 -0.033 0.000 1.007 60 V CB 1.650 33.424 31.823 -0.082 0.000 1.045 60 V HN 0.931 nan 8.190 nan 0.000 0.432 61 V N 3.777 123.647 119.914 -0.073 0.000 2.349 61 V HA 0.511 4.631 4.120 0.000 0.000 0.284 61 V C -0.272 175.760 176.094 -0.104 0.000 1.014 61 V CA -0.168 62.091 62.300 -0.069 0.000 0.826 61 V CB 1.149 32.947 31.823 -0.041 0.000 1.009 61 V HN 0.760 nan 8.190 nan 0.000 0.431 62 I N 5.110 125.600 120.570 -0.134 0.000 2.353 62 I HA 0.483 4.654 4.170 0.000 0.000 0.293 62 I C 0.606 176.665 176.117 -0.096 0.000 0.992 62 I CA -0.673 60.529 61.300 -0.164 0.000 1.268 62 I CB 1.028 38.874 38.000 -0.257 0.000 1.387 62 I HN 0.358 nan 8.210 nan 0.000 0.478 63 R N 4.094 124.544 120.500 -0.083 0.000 2.401 63 R HA 0.092 4.433 4.340 0.000 0.000 0.299 63 R C 1.217 177.489 176.300 -0.046 0.000 1.064 63 R CA 0.056 56.123 56.100 -0.055 0.000 1.000 63 R CB 0.814 31.081 30.300 -0.056 0.000 0.973 63 R HN 0.958 nan 8.270 nan 0.000 0.438 64 G N 2.277 111.068 108.800 -0.015 0.000 2.448 64 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 64 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 64 G C 1.073 175.969 174.900 -0.006 0.000 1.127 64 G CA 0.401 45.502 45.100 0.002 0.000 0.766 64 G HN 0.692 nan 8.290 nan 0.000 0.552 65 D N 1.000 121.390 120.400 -0.018 0.000 2.228 65 D HA -0.167 4.473 4.640 0.000 0.000 0.203 65 D C 2.243 178.532 176.300 -0.017 0.000 0.988 65 D CA 1.821 55.809 54.000 -0.020 0.000 0.864 65 D CB -0.066 40.711 40.800 -0.038 0.000 0.928 65 D HN 0.447 nan 8.370 nan 0.000 0.469 66 T N -2.307 112.230 114.554 -0.028 0.000 3.054 66 T HA 0.235 4.585 4.350 0.000 0.000 0.255 66 T C 0.658 175.338 174.700 -0.034 0.000 1.035 66 T CA -0.453 61.631 62.100 -0.028 0.000 0.941 66 T CB 0.319 69.164 68.868 -0.038 0.000 1.026 66 T HN -0.171 nan 8.240 nan 0.000 0.533 67 V N 2.121 122.012 119.914 -0.037 0.000 2.546 67 V HA 0.295 4.416 4.120 0.000 0.000 0.284 67 V C 1.311 177.397 176.094 -0.014 0.000 1.050 67 V CA -0.407 61.863 62.300 -0.051 0.000 0.981 67 V CB 1.535 33.322 31.823 -0.059 0.000 0.990 67 V HN 0.210 nan 8.190 nan 0.000 0.474 68 V N 4.169 124.073 119.914 -0.017 0.000 2.690 68 V HA 0.295 4.415 4.120 0.000 0.000 0.240 68 V C 0.184 176.391 176.094 0.189 0.000 1.078 68 V CA 1.030 63.382 62.300 0.087 0.000 1.102 68 V CB 0.139 32.052 31.823 0.150 0.000 0.800 68 V HN 0.863 nan 8.190 nan 0.000 0.479 69 F N -2.241 117.709 119.950 0.001 0.000 2.741 69 F HA 0.784 5.312 4.527 0.000 0.000 0.311 69 F C -1.662 174.134 175.800 -0.006 0.000 1.149 69 F CA -1.288 56.708 58.000 -0.006 0.000 0.930 69 F CB 1.394 40.392 39.000 -0.003 0.000 1.312 69 F HN -0.315 nan 8.300 nan 0.000 0.450 70 V N 2.295 122.299 119.914 0.150 0.000 2.577 70 V HA 0.763 4.883 4.120 0.000 0.000 0.303 70 V C -0.937 175.278 176.094 0.201 0.000 1.042 70 V CA -0.255 62.072 62.300 0.045 0.000 0.872 70 V CB 1.592 33.400 31.823 -0.025 0.000 0.998 70 V HN 1.114 nan 8.190 nan 0.000 0.423 71 S N 4.723 120.546 115.700 0.205 0.000 2.547 71 S HA 0.708 5.178 4.470 0.000 0.000 0.281 71 S C -3.142 171.520 174.600 0.103 0.000 1.118 71 S CA -1.697 56.609 58.200 0.177 0.000 0.947 71 S CB 2.567 65.917 63.200 0.251 0.000 1.053 71 S HN 0.520 nan 8.310 nan 0.000 0.482 72 P HA 0.267 nan 4.420 nan 0.000 0.266 72 P C 0.294 177.624 177.300 0.051 0.000 1.215 72 P CA 0.129 63.257 63.100 0.046 0.000 0.763 72 P CB 0.431 32.149 31.700 0.031 0.000 0.806 73 A N 0.000 122.850 122.820 0.050 0.000 2.254 73 A HA 0.000 4.320 4.320 0.000 0.000 0.244 73 A CA 0.000 52.065 52.037 0.047 0.000 0.836 73 A CB 0.000 19.025 19.000 0.042 0.000 0.831 73 A HN 0.000 nan 8.150 nan 0.000 0.486