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 3fau_1_C DATA FIRST_RESID 9 DATA SEQUENCE GSLDLHGLHV DEALEHLMRV LEKKTEEFKQ NGGKPYLSVI TGRGXXXXGG DATA SEQUENCE VARIKPAVIK YLISHSFRFS EIKPGCLKVM L 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.908 174.900 0.014 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 10 S N 0.148 115.850 115.700 0.003 0.000 2.668 10 S HA 0.561 5.028 4.470 -0.005 0.000 0.277 10 S C -1.510 173.078 174.600 -0.019 0.000 1.170 10 S CA -0.449 57.754 58.200 0.005 0.000 0.994 10 S CB 1.598 64.805 63.200 0.012 0.000 1.051 10 S HN 0.680 nan 8.310 nan 0.000 0.484 11 L N 4.314 125.521 121.223 -0.027 0.000 2.315 11 L HA 0.526 4.863 4.340 -0.005 0.000 0.283 11 L C -0.496 176.343 176.870 -0.051 0.000 1.089 11 L CA 0.231 55.039 54.840 -0.054 0.000 0.833 11 L CB 0.629 42.653 42.059 -0.059 0.000 1.170 11 L HN 0.495 nan 8.230 nan 0.000 0.442 12 D N 5.033 125.396 120.400 -0.063 0.000 2.454 12 D HA 0.210 4.846 4.640 -0.005 0.000 0.225 12 D C 0.461 176.736 176.300 -0.042 0.000 1.081 12 D CA -0.134 53.846 54.000 -0.034 0.000 0.864 12 D CB 0.787 41.573 40.800 -0.024 0.000 1.040 12 D HN 0.662 nan 8.370 nan 0.000 0.517 13 L N 2.576 123.792 121.223 -0.013 0.000 2.607 13 L HA 0.158 4.495 4.340 -0.005 0.000 0.228 13 L C 1.332 178.241 176.870 0.065 0.000 1.123 13 L CA -0.326 54.513 54.840 -0.002 0.000 0.890 13 L CB -0.254 41.795 42.059 -0.016 0.000 1.103 13 L HN 0.475 nan 8.230 nan 0.000 0.468 14 H N 1.139 120.187 119.070 -0.036 0.000 3.157 14 H HA 0.065 4.618 4.556 -0.005 0.000 0.299 14 H C 1.217 176.537 175.328 -0.013 0.000 0.961 14 H CA 0.690 56.725 56.048 -0.022 0.000 1.428 14 H CB 0.517 30.266 29.762 -0.022 0.000 1.459 14 H HN 0.358 nan 8.280 nan 0.000 0.566 15 G N 4.259 113.107 108.800 0.081 0.000 2.195 15 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.246 15 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.246 15 G C 0.274 175.182 174.900 0.014 0.000 0.984 15 G CA 0.148 45.219 45.100 -0.049 0.000 0.633 15 G HN 0.587 nan 8.290 nan 0.000 0.525 16 L N 0.958 122.207 121.223 0.042 0.000 2.453 16 L HA 0.384 4.721 4.340 -0.005 0.000 0.261 16 L C 1.320 178.291 176.870 0.168 0.000 1.179 16 L CA -0.902 53.977 54.840 0.065 0.000 0.813 16 L CB 0.357 42.455 42.059 0.064 0.000 1.110 16 L HN 0.225 nan 8.230 nan 0.000 0.466 17 H N -0.173 118.902 119.070 0.009 0.000 2.771 17 H HA -0.007 4.546 4.556 -0.005 0.000 0.364 17 H C 0.932 176.263 175.328 0.005 0.000 1.133 17 H CA -0.743 55.309 56.048 0.006 0.000 1.423 17 H CB 1.579 31.342 29.762 0.003 0.000 1.425 17 H HN 0.382 nan 8.280 nan 0.000 0.606 18 V N 1.982 121.940 119.914 0.073 0.000 2.332 18 V HA -0.311 3.806 4.120 -0.005 0.000 0.248 18 V C 2.078 178.186 176.094 0.025 0.000 1.055 18 V CA 2.186 64.502 62.300 0.028 0.000 1.038 18 V CB -0.487 31.335 31.823 -0.002 0.000 0.651 18 V HN 0.876 nan 8.190 nan 0.000 0.450 19 D N 0.676 121.098 120.400 0.037 0.000 2.104 19 D HA -0.297 4.340 4.640 -0.005 0.000 0.194 19 D C 1.998 178.292 176.300 -0.009 0.000 0.994 19 D CA 1.940 55.950 54.000 0.017 0.000 0.830 19 D CB -0.607 40.210 40.800 0.029 0.000 0.959 19 D HN 0.627 nan 8.370 nan 0.000 0.452 20 E N 0.716 120.929 120.200 0.022 0.000 2.106 20 E HA -0.101 4.246 4.350 -0.005 0.000 0.192 20 E C 2.112 178.730 176.600 0.030 0.000 0.984 20 E CA 1.115 57.511 56.400 -0.006 0.000 0.806 20 E CB -0.208 29.522 29.700 0.050 0.000 0.750 20 E HN 0.308 nan 8.360 nan 0.000 0.458 21 A N 1.123 123.976 122.820 0.055 0.000 1.883 21 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 21 A C 2.207 179.752 177.584 -0.064 0.000 1.186 21 A CA 1.394 53.454 52.037 0.039 0.000 0.624 21 A CB -0.746 18.263 19.000 0.014 0.000 0.822 21 A HN 0.340 nan 8.150 nan 0.000 0.444 22 L N -0.963 120.183 121.223 -0.129 0.000 2.141 22 L HA -0.172 4.165 4.340 -0.005 0.000 0.209 22 L C 2.598 179.284 176.870 -0.306 0.000 1.094 22 L CA 1.631 56.293 54.840 -0.296 0.000 0.763 22 L CB -0.531 41.380 42.059 -0.246 0.000 0.908 22 L HN 0.613 nan 8.230 nan 0.000 0.437 23 E N -0.378 119.702 120.200 -0.199 0.000 2.051 23 E HA -0.244 4.103 4.350 -0.005 0.000 0.192 23 E C 2.231 178.685 176.600 -0.244 0.000 0.991 23 E CA 1.166 57.434 56.400 -0.221 0.000 0.799 23 E CB 0.071 29.624 29.700 -0.246 0.000 0.748 23 E HN 0.484 nan 8.360 nan 0.000 0.449 24 H N 0.004 119.000 119.070 -0.124 0.000 2.353 24 H HA -0.133 4.420 4.556 -0.005 0.000 0.300 24 H C 2.303 177.539 175.328 -0.152 0.000 1.090 24 H CA 1.409 57.390 56.048 -0.113 0.000 1.327 24 H CB -0.315 29.392 29.762 -0.091 0.000 1.383 24 H HN 0.231 nan 8.280 nan 0.000 0.508 25 L N 0.773 121.937 121.223 -0.099 0.000 2.012 25 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 25 L C 2.639 179.351 176.870 -0.264 0.000 1.073 25 L CA 1.659 56.364 54.840 -0.226 0.000 0.748 25 L CB -0.671 41.162 42.059 -0.377 0.000 0.891 25 L HN 0.179 nan 8.230 nan 0.000 0.431 26 M N -0.940 118.475 119.600 -0.308 0.000 2.067 26 M HA -0.261 4.216 4.480 -0.005 0.000 0.260 26 M C 2.476 178.729 176.300 -0.078 0.000 1.069 26 M CA 1.912 57.105 55.300 -0.178 0.000 1.117 26 M CB -0.200 32.324 32.600 -0.128 0.000 1.334 26 M HN 0.199 nan 8.290 nan 0.000 0.407 27 R N -0.614 119.843 120.500 -0.071 0.000 2.091 27 R HA -0.124 4.213 4.340 -0.005 0.000 0.238 27 R C 2.033 178.326 176.300 -0.011 0.000 1.136 27 R CA 1.659 57.742 56.100 -0.029 0.000 0.959 27 R CB -0.594 29.687 30.300 -0.032 0.000 0.856 27 R HN 0.334 nan 8.270 nan 0.000 0.437 28 V N 1.201 121.102 119.914 -0.021 0.000 2.453 28 V HA -0.167 3.950 4.120 -0.005 0.000 0.247 28 V C 2.226 178.304 176.094 -0.026 0.000 1.048 28 V CA 1.388 63.679 62.300 -0.016 0.000 1.049 28 V CB -0.344 31.467 31.823 -0.020 0.000 0.672 28 V HN 0.272 nan 8.190 nan 0.000 0.457 29 L N -0.062 121.124 121.223 -0.062 0.000 2.046 29 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 29 L C 2.615 179.514 176.870 0.048 0.000 1.077 29 L CA 1.969 56.778 54.840 -0.053 0.000 0.747 29 L CB -0.512 41.427 42.059 -0.200 0.000 0.896 29 L HN 0.440 nan 8.230 nan 0.000 0.432 30 E N 0.677 120.908 120.200 0.052 0.000 2.038 30 E HA -0.318 4.029 4.350 -0.005 0.000 0.195 30 E C 2.172 178.812 176.600 0.067 0.000 1.000 30 E CA 1.724 58.171 56.400 0.079 0.000 0.803 30 E CB 0.094 29.829 29.700 0.059 0.000 0.750 30 E HN 0.179 nan 8.360 nan 0.000 0.448 31 K N 0.809 121.235 120.400 0.043 0.000 2.032 31 K HA -0.155 4.162 4.320 -0.005 0.000 0.209 31 K C 2.069 178.700 176.600 0.050 0.000 1.048 31 K CA 1.640 57.950 56.287 0.040 0.000 0.927 31 K CB 0.036 32.551 32.500 0.025 0.000 0.712 31 K HN -0.061 nan 8.250 nan 0.000 0.441 32 K N -0.198 120.229 120.400 0.045 0.000 2.148 32 K HA -0.031 4.286 4.320 -0.005 0.000 0.204 32 K C 2.161 178.825 176.600 0.106 0.000 1.050 32 K CA 1.565 57.884 56.287 0.054 0.000 0.942 32 K CB -0.387 32.123 32.500 0.016 0.000 0.724 32 K HN 0.271 nan 8.250 nan 0.000 0.446 33 T N 1.205 115.829 114.554 0.116 0.000 2.737 33 T HA -0.135 4.212 4.350 -0.005 0.000 0.265 33 T C 1.838 176.643 174.700 0.174 0.000 1.038 33 T CA 1.479 63.681 62.100 0.170 0.000 1.144 33 T CB -0.110 68.864 68.868 0.178 0.000 0.866 33 T HN 0.249 nan 8.240 nan 0.000 0.434 34 E N 1.375 121.646 120.200 0.119 0.000 2.085 34 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 34 E C 2.115 178.764 176.600 0.081 0.000 0.994 34 E CA 1.457 57.910 56.400 0.089 0.000 0.801 34 E CB -0.106 29.631 29.700 0.062 0.000 0.743 34 E HN 0.574 nan 8.360 nan 0.000 0.453 35 E N -0.741 119.512 120.200 0.088 0.000 2.047 35 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 35 E C 1.965 178.619 176.600 0.091 0.000 0.987 35 E CA 1.097 57.541 56.400 0.072 0.000 0.799 35 E CB -0.353 29.387 29.700 0.066 0.000 0.752 35 E HN 0.357 nan 8.360 nan 0.000 0.449 36 F N 2.730 122.683 119.950 0.005 0.000 2.216 36 F HA -0.201 4.323 4.527 -0.005 0.000 0.300 36 F C 2.289 178.096 175.800 0.011 0.000 1.085 36 F CA 1.631 59.633 58.000 0.003 0.000 1.326 36 F CB 0.071 39.077 39.000 0.010 0.000 1.027 36 F HN -0.158 nan 8.300 nan 0.000 0.497 37 K N -0.466 119.941 120.400 0.011 0.000 2.137 37 K HA -0.097 4.220 4.320 -0.005 0.000 0.202 37 K C 1.733 178.265 176.600 -0.113 0.000 1.052 37 K CA 0.921 57.154 56.287 -0.090 0.000 0.961 37 K CB -0.455 32.083 32.500 0.063 0.000 0.741 37 K HN 0.280 nan 8.250 nan 0.000 0.452 38 Q N 0.792 120.558 119.800 -0.056 0.000 2.049 38 Q HA 0.001 4.338 4.340 -0.005 0.000 0.198 38 Q C 0.855 176.805 176.000 -0.083 0.000 0.971 38 Q CA 1.185 56.957 55.803 -0.053 0.000 0.833 38 Q CB -0.030 28.697 28.738 -0.019 0.000 0.896 38 Q HN 0.487 nan 8.270 nan 0.000 0.434 39 N N -0.838 117.804 118.700 -0.095 0.000 2.184 39 N HA 0.193 4.930 4.740 -0.005 0.000 0.234 39 N C 0.525 175.953 175.510 -0.136 0.000 1.282 39 N CA 0.769 53.763 53.050 -0.094 0.000 0.877 39 N CB 2.116 40.575 38.487 -0.047 0.000 1.184 39 N HN 0.231 nan 8.380 nan 0.000 0.510 40 G N 0.881 109.520 108.800 -0.269 0.000 2.539 40 G HA2 0.038 3.994 3.960 -0.005 0.000 0.256 40 G HA3 0.038 3.994 3.960 -0.005 0.000 0.256 40 G C 0.322 175.173 174.900 -0.081 0.000 1.233 40 G CA 0.004 44.872 45.100 -0.387 0.000 0.936 40 G HN 0.913 nan 8.290 nan 0.000 0.571 41 G N -1.008 107.804 108.800 0.018 0.000 2.482 41 G HA2 0.194 4.151 3.960 -0.005 0.000 0.214 41 G HA3 0.194 4.151 3.960 -0.005 0.000 0.214 41 G C 0.076 175.102 174.900 0.211 0.000 1.271 41 G CA 0.775 45.935 45.100 0.100 0.000 0.944 41 G HN 1.453 nan 8.290 nan 0.000 0.568 42 K N 1.744 122.185 120.400 0.067 0.000 2.412 42 K HA 0.404 4.721 4.320 -0.005 0.000 0.281 42 K C -1.618 174.892 176.600 -0.149 0.000 1.027 42 K CA -0.593 55.620 56.287 -0.123 0.000 0.989 42 K CB 0.851 33.092 32.500 -0.432 0.000 0.935 42 K HN 0.159 nan 8.250 nan 0.000 0.475 43 P HA 0.056 nan 4.420 nan 0.000 0.255 43 P C -1.490 175.602 177.300 -0.347 0.000 1.357 43 P CA 0.154 62.894 63.100 -0.599 0.000 0.839 43 P CB -0.140 31.455 31.700 -0.175 0.000 1.356 44 Y N -2.997 117.174 120.300 -0.214 0.000 2.624 44 Y HA 0.663 5.210 4.550 -0.005 0.000 0.334 44 Y C -1.803 174.058 175.900 -0.065 0.000 1.155 44 Y CA -2.177 55.852 58.100 -0.118 0.000 1.046 44 Y CB 0.649 39.075 38.460 -0.058 0.000 1.316 44 Y HN -0.282 nan 8.280 nan 0.000 0.457 45 L N 2.416 123.740 121.223 0.167 0.000 2.313 45 L HA 0.669 5.006 4.340 -0.005 0.000 0.283 45 L C -0.375 176.610 176.870 0.193 0.000 1.013 45 L CA -0.266 54.633 54.840 0.099 0.000 0.816 45 L CB 1.848 43.912 42.059 0.009 0.000 1.236 45 L HN 0.774 nan 8.230 nan 0.000 0.419 46 S N 4.244 120.055 115.700 0.186 0.000 2.465 46 S HA 0.638 5.105 4.470 -0.005 0.000 0.279 46 S C -0.699 173.924 174.600 0.038 0.000 1.201 46 S CA -0.509 57.770 58.200 0.131 0.000 1.053 46 S CB 0.341 63.632 63.200 0.151 0.000 0.953 46 S HN 0.491 nan 8.310 nan 0.000 0.488 47 V N 7.413 127.329 119.914 0.003 0.000 2.409 47 V HA 0.447 4.564 4.120 -0.005 0.000 0.291 47 V C -0.151 175.921 176.094 -0.037 0.000 1.020 47 V CA -0.672 61.606 62.300 -0.035 0.000 0.848 47 V CB 1.471 33.248 31.823 -0.077 0.000 0.990 47 V HN 0.831 nan 8.190 nan 0.000 0.430 48 I N 4.718 125.270 120.570 -0.030 0.000 2.304 48 I HA 0.221 4.388 4.170 -0.005 0.000 0.291 48 I C 1.463 177.560 176.117 -0.033 0.000 1.018 48 I CA -0.053 61.230 61.300 -0.028 0.000 1.260 48 I CB 1.734 39.731 38.000 -0.006 0.000 1.390 48 I HN 0.811 nan 8.210 nan 0.000 0.475 49 T N 1.244 115.762 114.554 -0.059 0.000 3.057 49 T HA 0.391 4.738 4.350 -0.005 0.000 0.254 49 T C 0.714 175.360 174.700 -0.089 0.000 1.094 49 T CA 0.137 62.202 62.100 -0.058 0.000 1.088 49 T CB 0.487 69.311 68.868 -0.074 0.000 0.934 49 T HN 0.764 nan 8.240 nan 0.000 0.497 50 G N 0.027 108.708 108.800 -0.198 0.000 2.328 50 G HA2 0.491 4.448 3.960 -0.005 0.000 0.295 50 G HA3 0.491 4.448 3.960 -0.005 0.000 0.295 50 G C -0.891 173.713 174.900 -0.494 0.000 1.413 50 G CA -1.044 43.742 45.100 -0.523 0.000 0.817 50 G HN 0.040 nan 8.290 nan 0.000 0.546 51 R N -0.583 119.525 120.500 -0.653 0.000 2.566 51 R HA 0.519 4.856 4.340 -0.005 0.000 0.388 51 R C 0.618 176.820 176.300 -0.163 0.000 0.989 51 R CA 0.381 56.311 56.100 -0.283 0.000 1.164 51 R CB 1.359 31.573 30.300 -0.144 0.000 1.459 51 R HN 1.552 nan 8.270 nan 0.000 0.553 58 G N 0.446 109.245 108.800 -0.003 0.000 2.672 58 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.332 58 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.332 58 G C 1.375 176.272 174.900 -0.006 0.000 1.213 58 G CA 2.013 47.111 45.100 -0.004 0.000 0.980 58 G HN 1.084 nan 8.290 nan 0.000 0.548 59 V N 1.845 121.753 119.914 -0.010 0.000 3.305 59 V HA 0.269 4.386 4.120 -0.005 0.000 0.269 59 V C 2.922 179.003 176.094 -0.021 0.000 1.157 59 V CA 2.345 64.638 62.300 -0.011 0.000 1.157 59 V CB -0.461 31.355 31.823 -0.012 0.000 0.772 59 V HN 1.230 nan 8.190 nan 0.000 0.498 60 A N -0.311 122.492 122.820 -0.028 0.000 2.208 60 A HA 0.115 4.432 4.320 -0.005 0.000 0.209 60 A C 1.283 178.857 177.584 -0.017 0.000 1.161 60 A CA 0.048 52.060 52.037 -0.042 0.000 0.782 60 A CB -0.196 18.771 19.000 -0.054 0.000 0.816 60 A HN 0.417 nan 8.150 nan 0.000 0.477 61 R N 0.484 120.980 120.500 -0.006 0.000 2.489 61 R HA 0.223 4.560 4.340 -0.005 0.000 0.287 61 R C 1.127 177.428 176.300 0.001 0.000 1.053 61 R CA -0.315 55.786 56.100 0.002 0.000 1.036 61 R CB 0.115 30.415 30.300 -0.000 0.000 0.966 61 R HN 0.211 nan 8.270 nan 0.000 0.432 62 I N 2.811 123.385 120.570 0.007 0.000 2.202 62 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 62 I C 2.056 178.160 176.117 -0.022 0.000 1.091 62 I CA 1.421 62.720 61.300 -0.000 0.000 1.368 62 I CB -0.654 37.355 38.000 0.016 0.000 1.058 62 I HN 0.657 nan 8.210 nan 0.000 0.410 63 K N 0.936 121.319 120.400 -0.029 0.000 2.032 63 K HA -0.161 4.156 4.320 -0.005 0.000 0.209 63 K C -0.486 176.093 176.600 -0.035 0.000 1.048 63 K CA 1.741 58.001 56.287 -0.046 0.000 0.927 63 K CB -0.813 31.661 32.500 -0.044 0.000 0.712 63 K HN 0.177 nan 8.250 nan 0.000 0.441 64 P HA -0.091 nan 4.420 nan 0.000 0.217 64 P C 0.869 178.178 177.300 0.014 0.000 1.150 64 P CA 1.605 64.708 63.100 0.005 0.000 0.832 64 P CB -0.040 31.667 31.700 0.011 0.000 0.787 65 A N -0.342 122.484 122.820 0.011 0.000 1.883 65 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 65 A C 2.374 179.983 177.584 0.042 0.000 1.186 65 A CA 2.057 54.112 52.037 0.030 0.000 0.624 65 A CB -1.756 17.255 19.000 0.017 0.000 0.822 65 A HN 0.037 nan 8.150 nan 0.000 0.444 66 V N 0.592 120.497 119.914 -0.015 0.000 2.343 66 V HA -0.239 3.878 4.120 -0.005 0.000 0.247 66 V C 2.453 178.515 176.094 -0.054 0.000 1.051 66 V CA 1.730 63.999 62.300 -0.051 0.000 1.036 66 V CB -0.692 31.056 31.823 -0.125 0.000 0.654 66 V HN 0.511 nan 8.190 nan 0.000 0.451 67 I N 0.329 120.841 120.570 -0.098 0.000 2.163 67 I HA -0.239 3.928 4.170 -0.005 0.000 0.243 67 I C 2.445 178.601 176.117 0.066 0.000 1.085 67 I CA 1.841 63.081 61.300 -0.099 0.000 1.347 67 I CB -1.261 36.732 38.000 -0.012 0.000 1.044 67 I HN 0.336 nan 8.210 nan 0.000 0.408 68 K N 0.675 121.128 120.400 0.088 0.000 2.026 68 K HA -0.250 4.067 4.320 -0.005 0.000 0.208 68 K C 2.369 179.059 176.600 0.150 0.000 1.048 68 K CA 1.500 57.851 56.287 0.107 0.000 0.929 68 K CB -0.853 31.699 32.500 0.087 0.000 0.713 68 K HN 0.246 nan 8.250 nan 0.000 0.439 69 Y N 0.728 121.080 120.300 0.087 0.000 2.114 69 Y HA -0.231 4.316 4.550 -0.004 0.000 0.282 69 Y C 1.676 177.754 175.900 0.298 0.000 1.165 69 Y CA 2.076 60.290 58.100 0.191 0.000 1.148 69 Y CB -0.130 38.386 38.460 0.093 0.000 0.972 69 Y HN 0.031 nan 8.280 nan 0.000 0.504 70 L N -0.547 120.881 121.223 0.342 0.000 2.017 70 L HA -0.244 4.093 4.340 -0.005 0.000 0.208 70 L C 2.409 179.511 176.870 0.387 0.000 1.073 70 L CA 1.537 56.599 54.840 0.371 0.000 0.745 70 L CB -0.565 41.587 42.059 0.156 0.000 0.894 70 L HN 0.277 nan 8.230 nan 0.000 0.432 71 I N -0.873 119.872 120.570 0.292 0.000 2.252 71 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 71 I C 2.571 178.734 176.117 0.077 0.000 1.102 71 I CA 0.989 62.419 61.300 0.217 0.000 1.385 71 I CB -0.222 37.891 38.000 0.188 0.000 1.064 71 I HN 0.163 nan 8.210 nan 0.000 0.414 72 S N -0.616 115.077 115.700 -0.011 0.000 2.419 72 S HA -0.164 4.303 4.470 -0.005 0.000 0.235 72 S C 1.415 175.784 174.600 -0.385 0.000 1.019 72 S CA 1.069 59.135 58.200 -0.224 0.000 0.982 72 S CB -0.329 62.659 63.200 -0.354 0.000 0.789 72 S HN 0.471 nan 8.310 nan 0.000 0.490 73 H N 0.137 119.175 119.070 -0.054 0.000 2.505 73 H HA 0.345 4.899 4.556 -0.004 0.000 0.286 73 H C 0.377 175.625 175.328 -0.132 0.000 1.072 73 H CA 0.067 56.077 56.048 -0.064 0.000 1.141 73 H CB 0.192 29.958 29.762 0.005 0.000 1.550 73 H HN 0.180 nan 8.280 nan 0.000 0.547 74 S N 0.436 116.141 115.700 0.008 0.000 3.587 74 S HA -0.205 4.262 4.470 -0.005 0.000 0.337 74 S C 0.023 174.563 174.600 -0.100 0.000 1.119 74 S CA 0.298 58.467 58.200 -0.052 0.000 0.976 74 S CB -2.141 60.989 63.200 -0.117 0.000 0.922 74 S HN 0.283 nan 8.310 nan 0.000 0.503 75 F N 1.548 121.582 119.950 0.140 0.000 2.427 75 F HA 0.441 4.965 4.527 -0.004 0.000 0.352 75 F C 1.172 177.097 175.800 0.209 0.000 1.100 75 F CA -0.434 57.667 58.000 0.169 0.000 1.191 75 F CB 0.611 39.732 39.000 0.201 0.000 1.128 75 F HN -0.003 nan 8.300 nan 0.000 0.533 76 R N 3.196 123.875 120.500 0.299 0.000 2.459 76 R HA 0.625 4.962 4.340 -0.005 0.000 0.281 76 R C -1.114 175.355 176.300 0.282 0.000 1.050 76 R CA -0.359 55.839 56.100 0.164 0.000 1.055 76 R CB 0.857 31.186 30.300 0.048 0.000 1.045 76 R HN 0.621 nan 8.270 nan 0.000 0.495 77 F N -1.622 118.372 119.950 0.073 0.000 2.713 77 F HA 0.607 5.132 4.527 -0.003 0.000 0.311 77 F C -1.252 174.555 175.800 0.011 0.000 1.141 77 F CA -1.128 56.898 58.000 0.044 0.000 0.939 77 F CB 1.324 40.355 39.000 0.052 0.000 1.325 77 F HN 0.437 nan 8.300 nan 0.000 0.453 78 S N -0.467 115.341 115.700 0.180 0.000 2.548 78 S HA 0.530 4.997 4.470 -0.005 0.000 0.286 78 S C -1.346 173.367 174.600 0.188 0.000 1.098 78 S CA -0.788 57.462 58.200 0.083 0.000 0.930 78 S CB 1.953 65.142 63.200 -0.018 0.000 1.070 78 S HN 0.932 nan 8.310 nan 0.000 0.480 79 E N 1.605 121.899 120.200 0.156 0.000 2.028 79 E HA 0.300 4.647 4.350 -0.005 0.000 0.266 79 E C 0.321 176.944 176.600 0.037 0.000 0.962 79 E CA -0.565 55.901 56.400 0.109 0.000 0.784 79 E CB 0.549 30.323 29.700 0.124 0.000 1.114 79 E HN 0.667 nan 8.360 nan 0.000 0.414 80 I N 4.863 125.438 120.570 0.009 0.000 2.162 80 I HA -0.071 4.096 4.170 -0.005 0.000 0.238 80 I C 0.294 176.404 176.117 -0.011 0.000 1.076 80 I CA 1.402 62.693 61.300 -0.015 0.000 1.353 80 I CB 0.147 38.122 38.000 -0.041 0.000 1.063 80 I HN 0.414 nan 8.210 nan 0.000 0.408 81 K N 0.440 120.834 120.400 -0.012 0.000 2.318 81 K HA 0.567 4.884 4.320 -0.005 0.000 0.249 81 K C -2.758 173.834 176.600 -0.013 0.000 0.942 81 K CA -2.046 54.234 56.287 -0.011 0.000 0.808 81 K CB 1.284 33.776 32.500 -0.014 0.000 1.189 81 K HN -0.225 nan 8.250 nan 0.000 0.428 82 P HA 0.014 nan 4.420 nan 0.000 0.261 82 P C 0.509 177.786 177.300 -0.040 0.000 1.183 82 P CA 1.268 64.355 63.100 -0.022 0.000 0.761 82 P CB 0.601 32.287 31.700 -0.023 0.000 0.785 83 G N 1.711 110.484 108.800 -0.046 0.000 2.179 83 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.260 83 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.260 83 G C 0.108 174.973 174.900 -0.058 0.000 0.977 83 G CA -0.007 45.050 45.100 -0.072 0.000 0.641 83 G HN 0.761 nan 8.290 nan 0.000 0.533 84 C N 1.799 121.078 119.300 -0.035 0.000 2.301 84 C HA 0.772 5.229 4.460 -0.005 0.000 0.323 84 C C 0.368 175.350 174.990 -0.013 0.000 1.265 84 C CA -1.023 57.979 59.018 -0.026 0.000 1.503 84 C CB -0.286 27.443 27.740 -0.018 0.000 2.195 84 C HN 0.386 nan 8.230 nan 0.000 0.477 85 L N 5.162 126.373 121.223 -0.020 0.000 2.317 85 L HA 0.542 4.879 4.340 -0.005 0.000 0.281 85 L C -0.392 176.488 176.870 0.018 0.000 1.024 85 L CA -0.558 54.284 54.840 0.004 0.000 0.810 85 L CB 1.322 43.331 42.059 -0.084 0.000 1.240 85 L HN 0.430 nan 8.230 nan 0.000 0.427 86 K N 2.280 122.704 120.400 0.040 0.000 2.281 86 K HA 0.434 4.751 4.320 -0.005 0.000 0.272 86 K C -0.929 175.736 176.600 0.109 0.000 1.048 86 K CA -0.282 56.009 56.287 0.006 0.000 0.898 86 K CB 1.502 33.883 32.500 -0.197 0.000 1.128 86 K HN 0.239 nan 8.250 nan 0.000 0.460 87 V N 5.368 125.366 119.914 0.139 0.000 2.370 87 V HA 0.343 4.460 4.120 -0.005 0.000 0.279 87 V C 0.235 176.439 176.094 0.182 0.000 1.029 87 V CA -0.765 61.639 62.300 0.174 0.000 0.870 87 V CB 1.067 32.926 31.823 0.061 0.000 0.984 87 V HN 0.706 nan 8.190 nan 0.000 0.451 88 M N 5.835 125.551 119.600 0.194 0.000 2.219 88 M HA 0.362 4.839 4.480 -0.005 0.000 0.353 88 M C -0.322 176.057 176.300 0.132 0.000 1.304 88 M CA 0.278 55.655 55.300 0.128 0.000 1.115 88 M CB 0.283 32.941 32.600 0.096 0.000 1.664 88 M HN 0.441 nan 8.290 nan 0.000 0.459 89 L N 0.000 121.205 121.223 -0.030 0.000 0.000 89 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 89 L CA 0.000 54.824 54.840 -0.027 0.000 0.000 89 L CB 0.000 41.931 42.059 -0.213 0.000 0.000 89 L HN 0.000 nan 8.230 nan 0.000 0.000